ethane;(2S)-4-methoxy-2-[2-[(5-methyl-1H-indole-2-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]butanoic acid

C26H32N2O4 — CID 143271418

IUPACethane;(2S)-4-methoxy-2-[2-[(5-methyl-1H-indole-2-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]butanoic acid
SMILESCC.COCC[C@H](C(=O)O)C1c2ccccc2CC1NC(=O)c1cc2cc(C)ccc2[nH]1
InChIInChI=1S/C24H26N2O4.C2H6/c1-14-7-8-19-16(11-14)13-21(25-19)23(27)26-20-12-15-5-3-4-6-17(15)22(20)18(24(28)29)9-10-30-2;1-2/h3-8,11,13,18,20,22,25H,9-10,12H2,1-2H3,(H,26,27)(H,28,29);1-2H3/t18-,20?,22?;/m0./s1
InChIKeyOHADOLMOQHDYHW-IDJHTKJQSA-N
MW436.55 g/mol
LogP4.68
Rot. Bonds7

About ethane;(2S)-4-methoxy-2-[2-[(5-methyl-1H-indole-2-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]butanoic acid

ethane;(2S)-4-methoxy-2-[2-[(5-methyl-1H-indole-2-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]butanoic acid (PubChem CID 143271418) has the molecular formula C26H32N2O4 and a molecular weight of 436.55 g/mol. Its IUPAC name is ethane;(2S)-4-methoxy-2-[2-[(5-methyl-1H-indole-2-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]butanoic acid.

Molecular Properties

Compound Nameethane;(2S)-4-methoxy-2-[2-[(5-methyl-1H-indole-2-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]butanoic acid
PubChem CID143271418
Molecular FormulaC26H32N2O4
Molecular Weight436.55 g/mol
Exact Mass436.24
IUPAC Nameethane;(2S)-4-methoxy-2-[2-[(5-methyl-1H-indole-2-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]butanoic acid
SMILESCC.COCC[C@H](C(=O)O)C1c2ccccc2CC1NC(=O)c1cc2cc(C)ccc2[nH]1
InChIInChI=1S/C24H26N2O4.C2H6/c1-14-7-8-19-16(11-14)13-21(25-19)23(27)26-20-12-15-5-3-4-6-17(15)22(20)18(24(28)29)9-10-30-2;1-2/h3-8,11,13,18,20,22,25H,9-10,12H2,1-2H3,(H,26,27)(H,28,29);1-2H3/t18-,20?,22?;/m0./s1
InChIKeyOHADOLMOQHDYHW-IDJHTKJQSA-N
XLogP4.68
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(1R,2R)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]propanoic acid
CID 68930958
2-[[(1R,2R)-2-[(5-fluoro-1H-indole-2-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]methoxy]propanoic acid
CID 11516790
5-fluoro-N-[(1R)-1-propyl-2,3-dihydro-1H-inden-2-yl]-1H-indole-2-carboxamide
CID 143271417
2-[[(1R,2R)-2-[(5-fluoro-1H-indole-2-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]methoxy]acetic acid
CID 11516483
N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-5-methyl-1H-indole-2-carboxamide
CID 11897305
5-methyl-N-[(2S)-4-phenylbutan-2-yl]-1H-indole-2-carboxamide
CID 7322431
acetic acid;2,3-dichloro-N-[(1R)-1-(5-methoxypentan-2-yl)-2,3-dihydro-1H-inden-2-yl]-4H-thieno[3,2-b]pyrrole-5-carboxamide
CID 143271486
5-chloro-N-[(1S,2S)-1-(methanesulfonamido)-2,3-dihydro-1H-inden-2-yl]-1H-indole-2-carboxamide
CID 24887280
5-methyl-N-phenyl-1H-indole-2-carboxamide
CID 3254922
methyl 3-[(5-methyl-1H-indole-2-carbonyl)amino]-3-phenylpropanoate
CID 46549528
3-(5-methyl-1H-indol-2-yl)-3-oxopropanoic acid
CID 165356574
2-[(1R,2R)-2-[(5-chloro-6-fluoro-1H-indole-2-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 46891446

Frequently Asked Questions

What is the IUPAC name of ethane;(2S)-4-methoxy-2-[2-[(5-methyl-1H-indole-2-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]butanoic acid?
The IUPAC name of ethane;(2S)-4-methoxy-2-[2-[(5-methyl-1H-indole-2-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]butanoic acid (CID 143271418) is ethane;(2S)-4-methoxy-2-[2-[(5-methyl-1H-indole-2-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]butanoic acid.
What is the SMILES notation for ethane;(2S)-4-methoxy-2-[2-[(5-methyl-1H-indole-2-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]butanoic acid?
The canonical SMILES for ethane;(2S)-4-methoxy-2-[2-[(5-methyl-1H-indole-2-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]butanoic acid is CC.COCC[C@H](C(=O)O)C1c2ccccc2CC1NC(=O)c1cc2cc(C)ccc2[nH]1.
What is the InChIKey of ethane;(2S)-4-methoxy-2-[2-[(5-methyl-1H-indole-2-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]butanoic acid?
The InChIKey is OHADOLMOQHDYHW-IDJHTKJQSA-N. The full InChI is InChI=1S/C24H26N2O4.C2H6/c1-14-7-8-19-16(11-14)13-21(25-19)23(27)26-20-12-15-5-3-4-6-17(15)22(20)18(24(28)29)9-10-30-2;1-2/h3-8,11,13,18,20,22,25H,9-10,12H2,1-2H3,(H,26,27)(H,28,29);1-2H3/t18-,20?,22?;/m0./s1.
What are the key properties of ethane;(2S)-4-methoxy-2-[2-[(5-methyl-1H-indole-2-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]butanoic acid?
ethane;(2S)-4-methoxy-2-[2-[(5-methyl-1H-indole-2-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]butanoic acid has a molecular weight of 436.55 g/mol, XLogP of 4.68, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2S)-4-methoxy-2-[2-[(5-methyl-1H-indole-2-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]butanoic acid is sourced from PubChem (CID 143271418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).