ethane;ethyl 3-[4-(1H-indol-7-yl)phenyl]-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoate

C32H39N5O4 — CID 142101398

IUPACethane;ethyl 3-[4-(1H-indol-7-yl)phenyl]-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoate
SMILESCC.CCOC(=O)CC(NC(=O)CNC(=O)CCCNc1ccccn1)c1ccc(-c2cccc3cc[nH]c23)cc1
InChIInChI=1S/C30H33N5O4.C2H6/c1-2-39-29(38)19-25(22-13-11-21(12-14-22)24-8-5-7-23-15-18-33-30(23)24)35-28(37)20-34-27(36)10-6-17-32-26-9-3-4-16-31-26;1-2/h3-5,7-9,11-16,18,25,33H,2,6,10,17,19-20H2,1H3,(H,31,32)(H,34,36)(H,35,37);1-2H3
InChIKeyGAMIYLRZIHFGBF-UHFFFAOYSA-N
MW557.70 g/mol
LogP5.38
Rot. Bonds13

About ethane;ethyl 3-[4-(1H-indol-7-yl)phenyl]-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoate

ethane;ethyl 3-[4-(1H-indol-7-yl)phenyl]-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoate (PubChem CID 142101398) has the molecular formula C32H39N5O4 and a molecular weight of 557.70 g/mol. Its IUPAC name is ethane;ethyl 3-[4-(1H-indol-7-yl)phenyl]-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoate.

Molecular Properties

Compound Nameethane;ethyl 3-[4-(1H-indol-7-yl)phenyl]-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoate
PubChem CID142101398
Molecular FormulaC32H39N5O4
Molecular Weight557.70 g/mol
Exact Mass557.30
IUPAC Nameethane;ethyl 3-[4-(1H-indol-7-yl)phenyl]-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoate
SMILESCC.CCOC(=O)CC(NC(=O)CNC(=O)CCCNc1ccccn1)c1ccc(-c2cccc3cc[nH]c23)cc1
InChIInChI=1S/C30H33N5O4.C2H6/c1-2-39-29(38)19-25(22-13-11-21(12-14-22)24-8-5-7-23-15-18-33-30(23)24)35-28(37)20-34-27(36)10-6-17-32-26-9-3-4-16-31-26;1-2/h3-5,7-9,11-16,18,25,33H,2,6,10,17,19-20H2,1H3,(H,31,32)(H,34,36)(H,35,37);1-2H3
InChIKeyGAMIYLRZIHFGBF-UHFFFAOYSA-N
XLogP5.38
TPSA125.21 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.70
LogP ≤ 55.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethane;ethyl 3-[4-(1H-indol-7-yl)phenyl]-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoate with MolForge

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Related Compounds

methyl 3-[4-(2-fluorophenyl)phenyl]-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoate
CID 18518073
CID 70012267
CID 70012267
3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]-3-(4-pyridin-4-ylphenyl)propanoic acid
CID 10276408
3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-(4-naphthalen-1-ylphenyl)propanoic acid
CID 10392074
(3S)-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-(4-naphthalen-1-ylphenyl)propanoic acid
CID 171714270
methyl 3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoate
CID 18518049
methyl 3-[(2-aminoacetyl)amino]-3-(4-phenylphenyl)propanoate;methyl 3-(4-phenylphenyl)-3-[[2-[4-(pyrimidin-2-ylamino)butanoylamino]acetyl]amino]propanoate;hydrochloride
CID 159855902
methyl 3-(3-hydroxy-4-phenylphenyl)-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoate
CID 18518138
(3R)-3-[4-(4-methylnaphthalen-1-yl)phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoic acid
CID 158748193
CID 70012491
CID 70012491
methyl 3-(4-chloro-3-nitrophenyl)-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoate
CID 18518130
sodium 3-[4-(3-chloro-4-fluorophenyl)phenyl]-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoate
CID 70011858

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 3-[4-(1H-indol-7-yl)phenyl]-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoate?
The IUPAC name of ethane;ethyl 3-[4-(1H-indol-7-yl)phenyl]-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoate (CID 142101398) is ethane;ethyl 3-[4-(1H-indol-7-yl)phenyl]-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoate.
What is the SMILES notation for ethane;ethyl 3-[4-(1H-indol-7-yl)phenyl]-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoate?
The canonical SMILES for ethane;ethyl 3-[4-(1H-indol-7-yl)phenyl]-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoate is CC.CCOC(=O)CC(NC(=O)CNC(=O)CCCNc1ccccn1)c1ccc(-c2cccc3cc[nH]c23)cc1.
What is the InChIKey of ethane;ethyl 3-[4-(1H-indol-7-yl)phenyl]-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoate?
The InChIKey is GAMIYLRZIHFGBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O4.C2H6/c1-2-39-29(38)19-25(22-13-11-21(12-14-22)24-8-5-7-23-15-18-33-30(23)24)35-28(37)20-34-27(36)10-6-17-32-26-9-3-4-16-31-26;1-2/h3-5,7-9,11-16,18,25,33H,2,6,10,17,19-20H2,1H3,(H,31,32)(H,34,36)(H,35,37);1-2H3.
What are the key properties of ethane;ethyl 3-[4-(1H-indol-7-yl)phenyl]-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoate?
ethane;ethyl 3-[4-(1H-indol-7-yl)phenyl]-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoate has a molecular weight of 557.70 g/mol, XLogP of 5.38, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 3-[4-(1H-indol-7-yl)phenyl]-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoate is sourced from PubChem (CID 142101398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).