N-[5-(2-aminoethylcarbamoyl)-1-(2-methylpropyl)pyrrol-3-yl]-5-(3-aminopropanoylamino)-1H-indole-2-carboxamide

C23H31N7O3 — CID 86591608

IUPACN-[5-(2-aminoethylcarbamoyl)-1-(2-methylpropyl)pyrrol-3-yl]-5-(3-aminopropanoylamino)-1H-indole-2-carboxamide
SMILESCC(C)Cn1cc(NC(=O)c2cc3cc(NC(=O)CCN)ccc3[nH]2)cc1C(=O)NCCN
InChIInChI=1S/C23H31N7O3/c1-14(2)12-30-13-17(11-20(30)23(33)26-8-7-25)28-22(32)19-10-15-9-16(3-4-18(15)29-19)27-21(31)5-6-24/h3-4,9-11,13-14,29H,5-8,12,24-25H2,1-2H3,(H,26,33)(H,27,31)(H,28,32)
InChIKeyXKNLQJHJKZIWJA-UHFFFAOYSA-N
MW453.55 g/mol
LogP1.85
Rot. Bonds10

About N-[5-(2-aminoethylcarbamoyl)-1-(2-methylpropyl)pyrrol-3-yl]-5-(3-aminopropanoylamino)-1H-indole-2-carboxamide

N-[5-(2-aminoethylcarbamoyl)-1-(2-methylpropyl)pyrrol-3-yl]-5-(3-aminopropanoylamino)-1H-indole-2-carboxamide (PubChem CID 86591608) has the molecular formula C23H31N7O3 and a molecular weight of 453.55 g/mol. Its IUPAC name is N-[5-(2-aminoethylcarbamoyl)-1-(2-methylpropyl)pyrrol-3-yl]-5-(3-aminopropanoylamino)-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[5-(2-aminoethylcarbamoyl)-1-(2-methylpropyl)pyrrol-3-yl]-5-(3-aminopropanoylamino)-1H-indole-2-carboxamide
PubChem CID86591608
Molecular FormulaC23H31N7O3
Molecular Weight453.55 g/mol
Exact Mass453.25
IUPAC NameN-[5-(2-aminoethylcarbamoyl)-1-(2-methylpropyl)pyrrol-3-yl]-5-(3-aminopropanoylamino)-1H-indole-2-carboxamide
SMILESCC(C)Cn1cc(NC(=O)c2cc3cc(NC(=O)CCN)ccc3[nH]2)cc1C(=O)NCCN
InChIInChI=1S/C23H31N7O3/c1-14(2)12-30-13-17(11-20(30)23(33)26-8-7-25)28-22(32)19-10-15-9-16(3-4-18(15)29-19)27-21(31)5-6-24/h3-4,9-11,13-14,29H,5-8,12,24-25H2,1-2H3,(H,26,33)(H,27,31)(H,28,32)
InChIKeyXKNLQJHJKZIWJA-UHFFFAOYSA-N
XLogP1.85
TPSA160.06 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.55
LogP ≤ 51.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze N-[5-(2-aminoethylcarbamoyl)-1-(2-methylpropyl)pyrrol-3-yl]-5-(3-aminopropanoylamino)-1H-indole-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[5-(2-aminoethylcarbamoyl)-1-(2-methylpropyl)pyrrol-3-yl]-5-(3-aminopropanoylamino)-1H-indole-2-carboxamide?
The IUPAC name of N-[5-(2-aminoethylcarbamoyl)-1-(2-methylpropyl)pyrrol-3-yl]-5-(3-aminopropanoylamino)-1H-indole-2-carboxamide (CID 86591608) is N-[5-(2-aminoethylcarbamoyl)-1-(2-methylpropyl)pyrrol-3-yl]-5-(3-aminopropanoylamino)-1H-indole-2-carboxamide.
What is the SMILES notation for N-[5-(2-aminoethylcarbamoyl)-1-(2-methylpropyl)pyrrol-3-yl]-5-(3-aminopropanoylamino)-1H-indole-2-carboxamide?
The canonical SMILES for N-[5-(2-aminoethylcarbamoyl)-1-(2-methylpropyl)pyrrol-3-yl]-5-(3-aminopropanoylamino)-1H-indole-2-carboxamide is CC(C)Cn1cc(NC(=O)c2cc3cc(NC(=O)CCN)ccc3[nH]2)cc1C(=O)NCCN.
What is the InChIKey of N-[5-(2-aminoethylcarbamoyl)-1-(2-methylpropyl)pyrrol-3-yl]-5-(3-aminopropanoylamino)-1H-indole-2-carboxamide?
The InChIKey is XKNLQJHJKZIWJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N7O3/c1-14(2)12-30-13-17(11-20(30)23(33)26-8-7-25)28-22(32)19-10-15-9-16(3-4-18(15)29-19)27-21(31)5-6-24/h3-4,9-11,13-14,29H,5-8,12,24-25H2,1-2H3,(H,26,33)(H,27,31)(H,28,32).
What are the key properties of N-[5-(2-aminoethylcarbamoyl)-1-(2-methylpropyl)pyrrol-3-yl]-5-(3-aminopropanoylamino)-1H-indole-2-carboxamide?
N-[5-(2-aminoethylcarbamoyl)-1-(2-methylpropyl)pyrrol-3-yl]-5-(3-aminopropanoylamino)-1H-indole-2-carboxamide has a molecular weight of 453.55 g/mol, XLogP of 1.85, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-aminoethylcarbamoyl)-1-(2-methylpropyl)pyrrol-3-yl]-5-(3-aminopropanoylamino)-1H-indole-2-carboxamide is sourced from PubChem (CID 86591608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).