4-[(1S)-1-[[1-[(4-phenylthiophen-2-yl)methyl]indole-7-carbonyl]amino]ethyl]benzoic acid

C29H24N2O3S — CID 58306879

IUPAC4-[(1S)-1-[[1-[(4-phenylthiophen-2-yl)methyl]indole-7-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1cccc2ccn(Cc3cc(-c4ccccc4)cs3)c12)c1ccc(C(=O)O)cc1
InChIInChI=1S/C29H24N2O3S/c1-19(20-10-12-23(13-11-20)29(33)34)30-28(32)26-9-5-8-22-14-15-31(27(22)26)17-25-16-24(18-35-25)21-6-3-2-4-7-21/h2-16,18-19H,17H2,1H3,(H,30,32)(H,33,34)/t19-/m0/s1
InChIKeyDVIJBBSXCITAKI-IBGZPJMESA-N
MW480.59 g/mol
LogP6.61
Rot. Bonds7

About 4-[(1S)-1-[[1-[(4-phenylthiophen-2-yl)methyl]indole-7-carbonyl]amino]ethyl]benzoic acid

4-[(1S)-1-[[1-[(4-phenylthiophen-2-yl)methyl]indole-7-carbonyl]amino]ethyl]benzoic acid (PubChem CID 58306879) has the molecular formula C29H24N2O3S and a molecular weight of 480.59 g/mol. Its IUPAC name is 4-[(1S)-1-[[1-[(4-phenylthiophen-2-yl)methyl]indole-7-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[[1-[(4-phenylthiophen-2-yl)methyl]indole-7-carbonyl]amino]ethyl]benzoic acid
PubChem CID58306879
Molecular FormulaC29H24N2O3S
Molecular Weight480.59 g/mol
Exact Mass480.15
IUPAC Name4-[(1S)-1-[[1-[(4-phenylthiophen-2-yl)methyl]indole-7-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1cccc2ccn(Cc3cc(-c4ccccc4)cs3)c12)c1ccc(C(=O)O)cc1
InChIInChI=1S/C29H24N2O3S/c1-19(20-10-12-23(13-11-20)29(33)34)30-28(32)26-9-5-8-22-14-15-31(27(22)26)17-25-16-24(18-35-25)21-6-3-2-4-7-21/h2-16,18-19H,17H2,1H3,(H,30,32)(H,33,34)/t19-/m0/s1
InChIKeyDVIJBBSXCITAKI-IBGZPJMESA-N
XLogP6.61
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.59
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[1-[(4-phenylthiophen-2-yl)methyl]indole-7-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1S)-1-[[1-[(4-phenylthiophen-2-yl)methyl]indole-7-carbonyl]amino]ethyl]benzoic acid (CID 58306879) is 4-[(1S)-1-[[1-[(4-phenylthiophen-2-yl)methyl]indole-7-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1S)-1-[[1-[(4-phenylthiophen-2-yl)methyl]indole-7-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1S)-1-[[1-[(4-phenylthiophen-2-yl)methyl]indole-7-carbonyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)c1cccc2ccn(Cc3cc(-c4ccccc4)cs3)c12)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1S)-1-[[1-[(4-phenylthiophen-2-yl)methyl]indole-7-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is DVIJBBSXCITAKI-IBGZPJMESA-N. The full InChI is InChI=1S/C29H24N2O3S/c1-19(20-10-12-23(13-11-20)29(33)34)30-28(32)26-9-5-8-22-14-15-31(27(22)26)17-25-16-24(18-35-25)21-6-3-2-4-7-21/h2-16,18-19H,17H2,1H3,(H,30,32)(H,33,34)/t19-/m0/s1.
What are the key properties of 4-[(1S)-1-[[1-[(4-phenylthiophen-2-yl)methyl]indole-7-carbonyl]amino]ethyl]benzoic acid?
4-[(1S)-1-[[1-[(4-phenylthiophen-2-yl)methyl]indole-7-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 480.59 g/mol, XLogP of 6.61, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[[1-[(4-phenylthiophen-2-yl)methyl]indole-7-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 58306879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).