4-[(1S)-1-[[1-methyl-3-(3-morpholin-4-ylanilino)indole-2-carbonyl]amino]ethyl]benzoic acid

C29H30N4O4 — CID 172789885

IUPAC4-[(1S)-1-[[1-methyl-3-(3-morpholin-4-ylanilino)indole-2-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1c(Nc2cccc(N3CCOCC3)c2)c2ccccc2n1C)c1ccc(C(=O)O)cc1
InChIInChI=1S/C29H30N4O4/c1-19(20-10-12-21(13-11-20)29(35)36)30-28(34)27-26(24-8-3-4-9-25(24)32(27)2)31-22-6-5-7-23(18-22)33-14-16-37-17-15-33/h3-13,18-19,31H,14-17H2,1-2H3,(H,30,34)(H,35,36)/t19-/m0/s1
InChIKeyPKJZFQHFBSCXOS-IBGZPJMESA-N
MW498.58 g/mol
LogP4.95
Rot. Bonds7

About 4-[(1S)-1-[[1-methyl-3-(3-morpholin-4-ylanilino)indole-2-carbonyl]amino]ethyl]benzoic acid

4-[(1S)-1-[[1-methyl-3-(3-morpholin-4-ylanilino)indole-2-carbonyl]amino]ethyl]benzoic acid (PubChem CID 172789885) has the molecular formula C29H30N4O4 and a molecular weight of 498.58 g/mol. Its IUPAC name is 4-[(1S)-1-[[1-methyl-3-(3-morpholin-4-ylanilino)indole-2-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[[1-methyl-3-(3-morpholin-4-ylanilino)indole-2-carbonyl]amino]ethyl]benzoic acid
PubChem CID172789885
Molecular FormulaC29H30N4O4
Molecular Weight498.58 g/mol
Exact Mass498.23
IUPAC Name4-[(1S)-1-[[1-methyl-3-(3-morpholin-4-ylanilino)indole-2-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1c(Nc2cccc(N3CCOCC3)c2)c2ccccc2n1C)c1ccc(C(=O)O)cc1
InChIInChI=1S/C29H30N4O4/c1-19(20-10-12-21(13-11-20)29(35)36)30-28(34)27-26(24-8-3-4-9-25(24)32(27)2)31-22-6-5-7-23(18-22)33-14-16-37-17-15-33/h3-13,18-19,31H,14-17H2,1-2H3,(H,30,34)(H,35,36)/t19-/m0/s1
InChIKeyPKJZFQHFBSCXOS-IBGZPJMESA-N
XLogP4.95
TPSA95.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[(1S)-1-[[1-methyl-3-(3-morpholin-4-ylanilino)indole-2-carbonyl]amino]ethyl]benzoic acid with MolForge

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Related Compounds

4-[(1S)-1-[[1-methyl-3-(3-phenylanilino)indole-2-carbonyl]amino]ethyl]benzoic acid
CID 175112191
4-[(1R)-1-[[1-methyl-3-[3-(trifluoromethyl)anilino]indole-2-carbonyl]amino]ethyl]benzoic acid
CID 167092434
4-[1-[[1-methyl-3-[4-(trifluoromethyl)anilino]indole-2-carbonyl]amino]ethyl]benzoic acid
CID 175353078
4-[(1S)-1-[[1-methyl-5-(trifluoromethyl)-3-[3-(trifluoromethyl)anilino]indole-2-carbonyl]amino]ethyl]benzoic acid
CID 172833923
1-methyl-N-[(1R)-1-(4-morpholin-4-ylphenyl)ethyl]-2-oxoquinoline-4-carboxamide
CID 92625902
methyl 4-[1-[[1-methyl-5-(trifluoromethyl)-3-[3-(trifluoromethyl)anilino]indole-2-carbonyl]amino]ethyl]benzoate
CID 167092922
5-[2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]thiophene-2-carboxamide
CID 59468365
1-[(1R)-1-(4-morpholin-4-ylphenyl)ethyl]-3-phenylurea
CID 95238427
1-(3-morpholin-4-ylphenyl)ethylcarbamic acid
CID 22605465
3,4-dichloro-N-[1-(4-morpholin-4-ylphenyl)ethyl]benzamide
CID 48663587
1-(3-acetylphenyl)-3-[(1R)-1-(4-morpholin-4-ylphenyl)ethyl]urea
CID 52509642
4-methyl-3-morpholin-4-yl-N-[1-(4-morpholin-4-ylphenyl)ethyl]benzamide
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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[1-methyl-3-(3-morpholin-4-ylanilino)indole-2-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1S)-1-[[1-methyl-3-(3-morpholin-4-ylanilino)indole-2-carbonyl]amino]ethyl]benzoic acid (CID 172789885) is 4-[(1S)-1-[[1-methyl-3-(3-morpholin-4-ylanilino)indole-2-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1S)-1-[[1-methyl-3-(3-morpholin-4-ylanilino)indole-2-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1S)-1-[[1-methyl-3-(3-morpholin-4-ylanilino)indole-2-carbonyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)c1c(Nc2cccc(N3CCOCC3)c2)c2ccccc2n1C)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1S)-1-[[1-methyl-3-(3-morpholin-4-ylanilino)indole-2-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is PKJZFQHFBSCXOS-IBGZPJMESA-N. The full InChI is InChI=1S/C29H30N4O4/c1-19(20-10-12-21(13-11-20)29(35)36)30-28(34)27-26(24-8-3-4-9-25(24)32(27)2)31-22-6-5-7-23(18-22)33-14-16-37-17-15-33/h3-13,18-19,31H,14-17H2,1-2H3,(H,30,34)(H,35,36)/t19-/m0/s1.
What are the key properties of 4-[(1S)-1-[[1-methyl-3-(3-morpholin-4-ylanilino)indole-2-carbonyl]amino]ethyl]benzoic acid?
4-[(1S)-1-[[1-methyl-3-(3-morpholin-4-ylanilino)indole-2-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 498.58 g/mol, XLogP of 4.95, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[[1-methyl-3-(3-morpholin-4-ylanilino)indole-2-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 172789885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).