5-[[3-[3-[[2-(dimethylamino)acetyl]-methylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-1H-indole-2-carboxylic acid

C28H35N5O6 — CID 175199677

IUPAC5-[[3-[3-[[2-(dimethylamino)acetyl]-methylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-1H-indole-2-carboxylic acid
SMILESCN(C)CC(=O)N(C)c1cccc(CC(NC(=O)OC(C)(C)C)C(=O)Nc2ccc3[nH]c(C(=O)O)cc3c2)c1
InChIInChI=1S/C28H35N5O6/c1-28(2,3)39-27(38)31-22(13-17-8-7-9-20(12-17)33(6)24(34)16-32(4)5)25(35)29-19-10-11-21-18(14-19)15-23(30-21)26(36)37/h7-12,14-15,22,30H,13,16H2,1-6H3,(H,29,35)(H,31,38)(H,36,37)
InChIKeyRBYWOLDDQWVOLI-UHFFFAOYSA-N
MW537.62 g/mol
LogP3.46
Rot. Bonds9

About 5-[[3-[3-[[2-(dimethylamino)acetyl]-methylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-1H-indole-2-carboxylic acid

5-[[3-[3-[[2-(dimethylamino)acetyl]-methylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-1H-indole-2-carboxylic acid (PubChem CID 175199677) has the molecular formula C28H35N5O6 and a molecular weight of 537.62 g/mol. Its IUPAC name is 5-[[3-[3-[[2-(dimethylamino)acetyl]-methylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name5-[[3-[3-[[2-(dimethylamino)acetyl]-methylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-1H-indole-2-carboxylic acid
PubChem CID175199677
Molecular FormulaC28H35N5O6
Molecular Weight537.62 g/mol
Exact Mass537.26
IUPAC Name5-[[3-[3-[[2-(dimethylamino)acetyl]-methylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-1H-indole-2-carboxylic acid
SMILESCN(C)CC(=O)N(C)c1cccc(CC(NC(=O)OC(C)(C)C)C(=O)Nc2ccc3[nH]c(C(=O)O)cc3c2)c1
InChIInChI=1S/C28H35N5O6/c1-28(2,3)39-27(38)31-22(13-17-8-7-9-20(12-17)33(6)24(34)16-32(4)5)25(35)29-19-10-11-21-18(14-19)15-23(30-21)26(36)37/h7-12,14-15,22,30H,13,16H2,1-6H3,(H,29,35)(H,31,38)(H,36,37)
InChIKeyRBYWOLDDQWVOLI-UHFFFAOYSA-N
XLogP3.46
TPSA144.07 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.62
LogP ≤ 53.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-1H-indole-2-carboxylic acid
CID 175395749
5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-1H-indole-2-carboxylic acid
CID 175395748
5-[[(2S)-3-[3-[[2-(dimethylamino)acetyl]-methylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzimidazole-1,2-dicarboxylic acid
CID 175191186
5-[[3-[3-[acetyl(methyl)amino]phenyl]-2-[[4-[(dimethylamino)methyl]cyclohexanecarbonyl]amino]propanoyl]amino]-1H-indole-2-carboxylic acid
CID 175206957
tert-butyl 5-[[(2S)-3-[3-[acetyl(methyl)amino]phenyl]-2-[(4-cyanocyclohexanecarbonyl)amino]propanoyl]amino]-1H-indole-2-carboxylate
CID 175191207
5-[[3-[3-[acetyl(methyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]benzimidazole-2-carboxylic acid
CID 175206423
3-[3-[(2-methoxyacetyl)-methylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 175205249
tert-butyl N-[(2S)-1-(3-bromoanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 31775263
benzyl (2S)-2-[3-[[2-(dimethylamino)acetyl]-methylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 156803608
5-[(2-amino-3-phenylpropanoyl)amino]-1H-indole-2-carboxylic acid
CID 174951191
tert-butyl N-[1-(N-methylanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 42943863
methyl 3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]benzoate
CID 14855901

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[3-[[2-(dimethylamino)acetyl]-methylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-1H-indole-2-carboxylic acid?
The IUPAC name of 5-[[3-[3-[[2-(dimethylamino)acetyl]-methylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-1H-indole-2-carboxylic acid (CID 175199677) is 5-[[3-[3-[[2-(dimethylamino)acetyl]-methylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 5-[[3-[3-[[2-(dimethylamino)acetyl]-methylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-1H-indole-2-carboxylic acid?
The canonical SMILES for 5-[[3-[3-[[2-(dimethylamino)acetyl]-methylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-1H-indole-2-carboxylic acid is CN(C)CC(=O)N(C)c1cccc(CC(NC(=O)OC(C)(C)C)C(=O)Nc2ccc3[nH]c(C(=O)O)cc3c2)c1.
What is the InChIKey of 5-[[3-[3-[[2-(dimethylamino)acetyl]-methylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-1H-indole-2-carboxylic acid?
The InChIKey is RBYWOLDDQWVOLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O6/c1-28(2,3)39-27(38)31-22(13-17-8-7-9-20(12-17)33(6)24(34)16-32(4)5)25(35)29-19-10-11-21-18(14-19)15-23(30-21)26(36)37/h7-12,14-15,22,30H,13,16H2,1-6H3,(H,29,35)(H,31,38)(H,36,37).
What are the key properties of 5-[[3-[3-[[2-(dimethylamino)acetyl]-methylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-1H-indole-2-carboxylic acid?
5-[[3-[3-[[2-(dimethylamino)acetyl]-methylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-1H-indole-2-carboxylic acid has a molecular weight of 537.62 g/mol, XLogP of 3.46, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[3-[[2-(dimethylamino)acetyl]-methylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 175199677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).