2-hydroxypropane-1,2,3-tricarboxylic acid;N-(1-pyrrolidin-1-ylbutan-2-yl)-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

C27H39N3O8 — CID 118747336

IUPAC2-hydroxypropane-1,2,3-tricarboxylic acid;N-(1-pyrrolidin-1-ylbutan-2-yl)-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
SMILESCCC(CN1CCCC1)NC(=O)Cc1c(C)[nH]c2c(C)cc(C)cc12.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C21H31N3O.C6H8O7/c1-5-17(13-24-8-6-7-9-24)23-20(25)12-18-16(4)22-21-15(3)10-14(2)11-19(18)21;7-3(8)1-6(13,5(11)12)2-4(9)10/h10-11,17,22H,5-9,12-13H2,1-4H3,(H,23,25);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyRTBWJRVKYBYWIL-UHFFFAOYSA-N
MW533.62 g/mol
LogP2.38
Rot. Bonds11

About 2-hydroxypropane-1,2,3-tricarboxylic acid;N-(1-pyrrolidin-1-ylbutan-2-yl)-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

2-hydroxypropane-1,2,3-tricarboxylic acid;N-(1-pyrrolidin-1-ylbutan-2-yl)-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide (PubChem CID 118747336) has the molecular formula C27H39N3O8 and a molecular weight of 533.62 g/mol. Its IUPAC name is 2-hydroxypropane-1,2,3-tricarboxylic acid;N-(1-pyrrolidin-1-ylbutan-2-yl)-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide.

Molecular Properties

Compound Name2-hydroxypropane-1,2,3-tricarboxylic acid;N-(1-pyrrolidin-1-ylbutan-2-yl)-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
PubChem CID118747336
Molecular FormulaC27H39N3O8
Molecular Weight533.62 g/mol
Exact Mass533.27
IUPAC Name2-hydroxypropane-1,2,3-tricarboxylic acid;N-(1-pyrrolidin-1-ylbutan-2-yl)-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
SMILESCCC(CN1CCCC1)NC(=O)Cc1c(C)[nH]c2c(C)cc(C)cc12.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C21H31N3O.C6H8O7/c1-5-17(13-24-8-6-7-9-24)23-20(25)12-18-16(4)22-21-15(3)10-14(2)11-19(18)21;7-3(8)1-6(13,5(11)12)2-4(9)10/h10-11,17,22H,5-9,12-13H2,1-4H3,(H,23,25);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyRTBWJRVKYBYWIL-UHFFFAOYSA-N
XLogP2.38
TPSA180.26 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.62
LogP ≤ 52.38
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2,7-dimethyl-1H-indol-3-yl)-N-[(2R)-1-piperidin-1-ylbutan-2-yl]acetamide
CID 92586025
2-(2,5-dimethyl-1H-indol-3-yl)-N-[(2R)-1-pyrrolidin-1-ylbutan-2-yl]acetamide
CID 51505044
2-(5-chloro-2-methyl-1H-indol-3-yl)-N-[(2R)-1-pyrrolidin-1-ylbutan-2-yl]acetamide
CID 51505165
2-(2,5-dimethyl-1H-indol-3-yl)-N-(1-morpholin-4-ylbutan-2-yl)acetamide
CID 16673953
2-hydroxypropane-1,2,3-tricarboxylic acid;2-[4-(4-methoxyphenyl)-2-methyl-1,3-thiazol-5-yl]-N-(1-piperidin-1-ylbutan-2-yl)acetamide
CID 171700633
N-[(1S)-1-(5-methyl-1H-imidazol-2-yl)propyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
CID 97152669
2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-[(2S)-1-morpholin-4-ylbutan-2-yl]acetamide
CID 51593800
2-(6-methyl-1-benzofuran-3-yl)-N-[(2S)-1-pyrrolidin-1-ylbutan-2-yl]acetamide
CID 51505096
2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-N-[1-(4-methylpiperazin-1-yl)butan-2-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171671705
2-(2,3-dihydro-1H-inden-5-yl)-N-[(2S)-1-pyrrolidin-1-ylbutan-2-yl]acetamide
CID 51505108
N-(2-imidazol-1-yl-1-phenylethyl)-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
CID 70739178
N-[1-(1,3-thiazol-5-yl)propan-2-yl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
CID 70774748

Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;N-(1-pyrrolidin-1-ylbutan-2-yl)-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide?
The IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;N-(1-pyrrolidin-1-ylbutan-2-yl)-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide (CID 118747336) is 2-hydroxypropane-1,2,3-tricarboxylic acid;N-(1-pyrrolidin-1-ylbutan-2-yl)-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide.
What is the SMILES notation for 2-hydroxypropane-1,2,3-tricarboxylic acid;N-(1-pyrrolidin-1-ylbutan-2-yl)-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide?
The canonical SMILES for 2-hydroxypropane-1,2,3-tricarboxylic acid;N-(1-pyrrolidin-1-ylbutan-2-yl)-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide is CCC(CN1CCCC1)NC(=O)Cc1c(C)[nH]c2c(C)cc(C)cc12.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-hydroxypropane-1,2,3-tricarboxylic acid;N-(1-pyrrolidin-1-ylbutan-2-yl)-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide?
The InChIKey is RTBWJRVKYBYWIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O.C6H8O7/c1-5-17(13-24-8-6-7-9-24)23-20(25)12-18-16(4)22-21-15(3)10-14(2)11-19(18)21;7-3(8)1-6(13,5(11)12)2-4(9)10/h10-11,17,22H,5-9,12-13H2,1-4H3,(H,23,25);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 2-hydroxypropane-1,2,3-tricarboxylic acid;N-(1-pyrrolidin-1-ylbutan-2-yl)-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide?
2-hydroxypropane-1,2,3-tricarboxylic acid;N-(1-pyrrolidin-1-ylbutan-2-yl)-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide has a molecular weight of 533.62 g/mol, XLogP of 2.38, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropane-1,2,3-tricarboxylic acid;N-(1-pyrrolidin-1-ylbutan-2-yl)-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide is sourced from PubChem (CID 118747336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).