2-[(3-methylidene-1,2-dihydroindole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;2-[(3-methyl-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;bis(2-[(3-methyl-3H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid)

C112H140N12O16 — CID 163988621

IUPAC2-[(3-methylidene-1,2-dihydroindole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;2-[(3-methyl-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;bis(2-[(3-methyl-3H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid)
SMILESC=C1c2ccccc2NC1C(=O)NC(Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O.CC1C(C(=O)NC(Cc2ccc(OCCCCC3CCNCC3)cc2)C(=O)O)=Nc2ccccc21.CC1C(C(=O)NC(Cc2ccc(OCCCCC3CCNCC3)cc2)C(=O)O)=Nc2ccccc21.Cc1c(C(=O)NC(Cc2ccc(OCCCCC3CCNCC3)cc2)C(=O)O)[nH]c2ccccc12
InChIInChI=1S/4C28H35N3O4/c4*1-19-23-7-2-3-8-24(23)30-26(19)27(32)31-25(28(33)34)18-21-9-11-22(12-10-21)35-17-5-4-6-20-13-15-29-16-14-20/h2-3,7-12,20,25,29-30H,4-6,13-18H2,1H3,(H,31,32)(H,33,34);2*2-3,7-12,19-20,25,29H,4-6,13-18H2,1H3,(H,31,32)(H,33,34);2-3,7-12,20,25-26,29-30H,1,4-6,13-18H2,(H,31,32)(H,33,34)
InChIKeyTYOUGJRPELVKBA-UHFFFAOYSA-N
MW1910.42 g/mol
LogP16.78
Rot. Bonds44

About 2-[(3-methylidene-1,2-dihydroindole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;2-[(3-methyl-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;bis(2-[(3-methyl-3H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid)

2-[(3-methylidene-1,2-dihydroindole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;2-[(3-methyl-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;bis(2-[(3-methyl-3H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid) (PubChem CID 163988621) has the molecular formula C112H140N12O16 and a molecular weight of 1910.42 g/mol. Its IUPAC name is 2-[(3-methylidene-1,2-dihydroindole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;2-[(3-methyl-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;bis(2-[(3-methyl-3H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid).

Molecular Properties

Compound Name2-[(3-methylidene-1,2-dihydroindole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;2-[(3-methyl-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;bis(2-[(3-methyl-3H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid)
PubChem CID163988621
Molecular FormulaC112H140N12O16
Molecular Weight1910.42 g/mol
Exact Mass1909.05
IUPAC Name2-[(3-methylidene-1,2-dihydroindole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;2-[(3-methyl-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;bis(2-[(3-methyl-3H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid)
SMILESC=C1c2ccccc2NC1C(=O)NC(Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O.CC1C(C(=O)NC(Cc2ccc(OCCCCC3CCNCC3)cc2)C(=O)O)=Nc2ccccc21.CC1C(C(=O)NC(Cc2ccc(OCCCCC3CCNCC3)cc2)C(=O)O)=Nc2ccccc21.Cc1c(C(=O)NC(Cc2ccc(OCCCCC3CCNCC3)cc2)C(=O)O)[nH]c2ccccc12
InChIInChI=1S/4C28H35N3O4/c4*1-19-23-7-2-3-8-24(23)30-26(19)27(32)31-25(28(33)34)18-21-9-11-22(12-10-21)35-17-5-4-6-20-13-15-29-16-14-20/h2-3,7-12,20,25,29-30H,4-6,13-18H2,1H3,(H,31,32)(H,33,34);2*2-3,7-12,19-20,25,29H,4-6,13-18H2,1H3,(H,31,32)(H,33,34);2-3,7-12,20,25-26,29-30H,1,4-6,13-18H2,(H,31,32)(H,33,34)
InChIKeyTYOUGJRPELVKBA-UHFFFAOYSA-N
XLogP16.78
TPSA403.18 Ų
H-Bond Donors14
H-Bond Acceptors19
Rotatable Bonds44
Heavy Atoms140
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001910.42
LogP ≤ 516.78
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[(3-methylidene-1,2-dihydroindole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;2-[(3-methyl-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;bis(2-[(3-methyl-3H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Pasireotide Diaspartate
CID 70788982
4-(((3S,6S,9R,12S,15S,20S,E)-9-((1H-indol-2-yl)methyl)-15-((R)-2-amino-3-phenylpropanamido)-6-(4-aminobutyl)-12-benzyl-20-((2R,3R)-1,3-dihydroxybutan-2-ylcarbamoyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentaazacycloicos-17-en-3-yl)methyl)phenyl benzoate
CID 49865342
4-(((3S,6S,9R,12S,15S,20S,Z)-9-((1H-indol-2-yl)methyl)-15-((R)-2-amino-3-phenylpropanamido)-6-(4-aminobutyl)-12-benzyl-20-((2R,3R)-1,3-dihydroxybutan-2-ylcarbamoyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentaazacycloicos-17-en-3-yl)methyl)phenyl benzoate
CID 49865343
4-(((3S,6S,9R,12S,15S,20S,Z)-9-((1H-indol-2-yl)methyl)-15-((R)-2-amino-3-phenylpropanamido)-6-(4-aminobutyl)-20-((2R,3R)-1,3-dihydroxybutan-2-ylcarbamoyl)-12-(naphthalen-1-ylmethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentaazacycloicos-17-en-3-yl)methyl)phenyl benzoate
CID 49865347
(2R,S)-3-(4-Benzyloxy-phenyl)-2-{2-[(1H-indole-2-carbonyl)-amino]-benzoylamino}-propionic acid
CID 44591978
(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(1R,3S)-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]propanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoic acid
CID 53231324
(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(1R,3S)-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoic acid
CID 53231426
(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[3-(6-aminohexyl)-5-(5-aminopentoxy)-1H-indole-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid
CID 44274329
(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[3-(7-aminoheptyl)-5-(6-aminohexoxy)-1H-indole-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid
CID 44274428
(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[5-(7-aminoheptoxy)-3-(8-aminooctyl)-1H-indole-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid
CID 44457731
(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[3-[6-(diaminomethylideneamino)hexyl]-5-[5-(diaminomethylideneamino)pentoxy]-1H-indole-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
CID 10102011
Pasireotide acetate
CID 72205932

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylidene-1,2-dihydroindole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;2-[(3-methyl-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;bis(2-[(3-methyl-3H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid)?
The IUPAC name of 2-[(3-methylidene-1,2-dihydroindole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;2-[(3-methyl-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;bis(2-[(3-methyl-3H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid) (CID 163988621) is 2-[(3-methylidene-1,2-dihydroindole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;2-[(3-methyl-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;bis(2-[(3-methyl-3H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid).
What is the SMILES notation for 2-[(3-methylidene-1,2-dihydroindole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;2-[(3-methyl-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;bis(2-[(3-methyl-3H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid)?
The canonical SMILES for 2-[(3-methylidene-1,2-dihydroindole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;2-[(3-methyl-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;bis(2-[(3-methyl-3H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid) is C=C1c2ccccc2NC1C(=O)NC(Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O.CC1C(C(=O)NC(Cc2ccc(OCCCCC3CCNCC3)cc2)C(=O)O)=Nc2ccccc21.CC1C(C(=O)NC(Cc2ccc(OCCCCC3CCNCC3)cc2)C(=O)O)=Nc2ccccc21.Cc1c(C(=O)NC(Cc2ccc(OCCCCC3CCNCC3)cc2)C(=O)O)[nH]c2ccccc12.
What is the InChIKey of 2-[(3-methylidene-1,2-dihydroindole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;2-[(3-methyl-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;bis(2-[(3-methyl-3H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid)?
The InChIKey is TYOUGJRPELVKBA-UHFFFAOYSA-N. The full InChI is InChI=1S/4C28H35N3O4/c4*1-19-23-7-2-3-8-24(23)30-26(19)27(32)31-25(28(33)34)18-21-9-11-22(12-10-21)35-17-5-4-6-20-13-15-29-16-14-20/h2-3,7-12,20,25,29-30H,4-6,13-18H2,1H3,(H,31,32)(H,33,34);2*2-3,7-12,19-20,25,29H,4-6,13-18H2,1H3,(H,31,32)(H,33,34);2-3,7-12,20,25-26,29-30H,1,4-6,13-18H2,(H,31,32)(H,33,34).
What are the key properties of 2-[(3-methylidene-1,2-dihydroindole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;2-[(3-methyl-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;bis(2-[(3-methyl-3H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid)?
2-[(3-methylidene-1,2-dihydroindole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;2-[(3-methyl-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;bis(2-[(3-methyl-3H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid) has a molecular weight of 1910.42 g/mol, XLogP of 16.78, 44 rotatable bonds, 14 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylidene-1,2-dihydroindole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;2-[(3-methyl-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;bis(2-[(3-methyl-3H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid) is sourced from PubChem (CID 163988621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).