2-[(2-butan-2-yloxycarbonyl-1H-indol-5-yl)carbamoyl]-1H-indole-5-carboxylic acid

C23H21N3O5 — CID 70302632

IUPAC2-[(2-butan-2-yloxycarbonyl-1H-indol-5-yl)carbamoyl]-1H-indole-5-carboxylic acid
SMILESCCC(C)OC(=O)c1cc2cc(NC(=O)c3cc4cc(C(=O)O)ccc4[nH]3)ccc2[nH]1
InChIInChI=1S/C23H21N3O5/c1-3-12(2)31-23(30)20-11-15-9-16(5-7-18(15)26-20)24-21(27)19-10-14-8-13(22(28)29)4-6-17(14)25-19/h4-12,25-26H,3H2,1-2H3,(H,24,27)(H,28,29)
InChIKeyWREWSAXQHTYHRJ-UHFFFAOYSA-N
MW419.44 g/mol
LogP4.55
Rot. Bonds6

About 2-[(2-butan-2-yloxycarbonyl-1H-indol-5-yl)carbamoyl]-1H-indole-5-carboxylic acid

2-[(2-butan-2-yloxycarbonyl-1H-indol-5-yl)carbamoyl]-1H-indole-5-carboxylic acid (PubChem CID 70302632) has the molecular formula C23H21N3O5 and a molecular weight of 419.44 g/mol. Its IUPAC name is 2-[(2-butan-2-yloxycarbonyl-1H-indol-5-yl)carbamoyl]-1H-indole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(2-butan-2-yloxycarbonyl-1H-indol-5-yl)carbamoyl]-1H-indole-5-carboxylic acid
PubChem CID70302632
Molecular FormulaC23H21N3O5
Molecular Weight419.44 g/mol
Exact Mass419.15
IUPAC Name2-[(2-butan-2-yloxycarbonyl-1H-indol-5-yl)carbamoyl]-1H-indole-5-carboxylic acid
SMILESCCC(C)OC(=O)c1cc2cc(NC(=O)c3cc4cc(C(=O)O)ccc4[nH]3)ccc2[nH]1
InChIInChI=1S/C23H21N3O5/c1-3-12(2)31-23(30)20-11-15-9-16(5-7-18(15)26-20)24-21(27)19-10-14-8-13(22(28)29)4-6-17(14)25-19/h4-12,25-26H,3H2,1-2H3,(H,24,27)(H,28,29)
InChIKeyWREWSAXQHTYHRJ-UHFFFAOYSA-N
XLogP4.55
TPSA124.28 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 54.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(4-acetylbenzoyl)amino]-1H-indole-2-carboxylic acid
CID 59365027
5-acetyl-N-[2-(2,2-dimethylpropanoyl)-1H-indol-5-yl]-1H-indole-2-carboxamide
CID 134285576
N-(2-methylpropyl)-5-[[4-(trifluoromethyl)benzoyl]amino]-1H-indole-2-carboxamide
CID 83280456
5-propan-2-yloxycarbonyl-1H-indole-2-carboxylic acid
CID 68855698
5-N-[2-(methylamino)ethyl]-2-N-[2-[2-(methylamino)ethylcarbamoyl]-1H-indol-5-yl]-1H-indole-2,5-dicarboxamide
CID 58747078
2-N-(2-aminoethyl)-5-N-[2-(2-aminoethylcarbamoyl)-1H-indol-5-yl]-1H-indole-2,5-dicarboxamide
CID 58747054
ethyl 5-[(6-phenyl-2H-pyran-3-carbonyl)amino]-1H-indole-2-carboxylate
CID 143092050
ethyl 5-[[4-[(2-ethoxycarbonyl-1H-indol-5-yl)amino]-4-oxobutanoyl]amino]-1H-indole-2-carboxylate
CID 71513334
5-N-[2-[(N'-methylcarbamimidoyl)amino]ethyl]-2-N-[2-[2-[(N'-methylcarbamimidoyl)amino]ethylcarbamoyl]-1H-indol-5-yl]-1H-indole-2,5-dicarboxamide
CID 10461697
2-N,5-N-bis[2-[2-(methylamino)ethylcarbamoyl]-1H-indol-6-yl]-1H-indole-2,5-dicarboxamide
CID 20755652
N-(4-acetylphenyl)-5-methyl-1H-indole-2-carboxamide
CID 110861116
5-N-[2-[2-(methylamino)ethylcarbamoyl]-1H-indol-6-yl]-2-N-[2-(propylcarbamoyl)-1H-indol-6-yl]-1H-indole-2,5-dicarboxamide
CID 20755648

Frequently Asked Questions

What is the IUPAC name of 2-[(2-butan-2-yloxycarbonyl-1H-indol-5-yl)carbamoyl]-1H-indole-5-carboxylic acid?
The IUPAC name of 2-[(2-butan-2-yloxycarbonyl-1H-indol-5-yl)carbamoyl]-1H-indole-5-carboxylic acid (CID 70302632) is 2-[(2-butan-2-yloxycarbonyl-1H-indol-5-yl)carbamoyl]-1H-indole-5-carboxylic acid.
What is the SMILES notation for 2-[(2-butan-2-yloxycarbonyl-1H-indol-5-yl)carbamoyl]-1H-indole-5-carboxylic acid?
The canonical SMILES for 2-[(2-butan-2-yloxycarbonyl-1H-indol-5-yl)carbamoyl]-1H-indole-5-carboxylic acid is CCC(C)OC(=O)c1cc2cc(NC(=O)c3cc4cc(C(=O)O)ccc4[nH]3)ccc2[nH]1.
What is the InChIKey of 2-[(2-butan-2-yloxycarbonyl-1H-indol-5-yl)carbamoyl]-1H-indole-5-carboxylic acid?
The InChIKey is WREWSAXQHTYHRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O5/c1-3-12(2)31-23(30)20-11-15-9-16(5-7-18(15)26-20)24-21(27)19-10-14-8-13(22(28)29)4-6-17(14)25-19/h4-12,25-26H,3H2,1-2H3,(H,24,27)(H,28,29).
What are the key properties of 2-[(2-butan-2-yloxycarbonyl-1H-indol-5-yl)carbamoyl]-1H-indole-5-carboxylic acid?
2-[(2-butan-2-yloxycarbonyl-1H-indol-5-yl)carbamoyl]-1H-indole-5-carboxylic acid has a molecular weight of 419.44 g/mol, XLogP of 4.55, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-butan-2-yloxycarbonyl-1H-indol-5-yl)carbamoyl]-1H-indole-5-carboxylic acid is sourced from PubChem (CID 70302632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).