N-[4-(2-aminopyrrol-1-yl)-1-[4-(2-hydroxyacetyl)-1,4-diazepan-1-yl]-1-oxobutan-2-yl]-1H-indole-4-sulfonamide

C23H30N6O5S — CID 70963687

IUPACN-[4-(2-aminopyrrol-1-yl)-1-[4-(2-hydroxyacetyl)-1,4-diazepan-1-yl]-1-oxobutan-2-yl]-1H-indole-4-sulfonamide
SMILESNc1cccn1CCC(NS(=O)(=O)c1cccc2[nH]ccc12)C(=O)N1CCCN(C(=O)CO)CC1
InChIInChI=1S/C23H30N6O5S/c24-21-6-2-10-27(21)13-8-19(23(32)29-12-3-11-28(14-15-29)22(31)16-30)26-35(33,34)20-5-1-4-18-17(20)7-9-25-18/h1-2,4-7,9-10,19,25-26,30H,3,8,11-16,24H2
InChIKeyRVIQYAJMICNZEC-UHFFFAOYSA-N
MW502.60 g/mol
LogP0.34
Rot. Bonds8

About N-[4-(2-aminopyrrol-1-yl)-1-[4-(2-hydroxyacetyl)-1,4-diazepan-1-yl]-1-oxobutan-2-yl]-1H-indole-4-sulfonamide

N-[4-(2-aminopyrrol-1-yl)-1-[4-(2-hydroxyacetyl)-1,4-diazepan-1-yl]-1-oxobutan-2-yl]-1H-indole-4-sulfonamide (PubChem CID 70963687) has the molecular formula C23H30N6O5S and a molecular weight of 502.60 g/mol. Its IUPAC name is N-[4-(2-aminopyrrol-1-yl)-1-[4-(2-hydroxyacetyl)-1,4-diazepan-1-yl]-1-oxobutan-2-yl]-1H-indole-4-sulfonamide.

Molecular Properties

Compound NameN-[4-(2-aminopyrrol-1-yl)-1-[4-(2-hydroxyacetyl)-1,4-diazepan-1-yl]-1-oxobutan-2-yl]-1H-indole-4-sulfonamide
PubChem CID70963687
Molecular FormulaC23H30N6O5S
Molecular Weight502.60 g/mol
Exact Mass502.20
IUPAC NameN-[4-(2-aminopyrrol-1-yl)-1-[4-(2-hydroxyacetyl)-1,4-diazepan-1-yl]-1-oxobutan-2-yl]-1H-indole-4-sulfonamide
SMILESNc1cccn1CCC(NS(=O)(=O)c1cccc2[nH]ccc12)C(=O)N1CCCN(C(=O)CO)CC1
InChIInChI=1S/C23H30N6O5S/c24-21-6-2-10-27(21)13-8-19(23(32)29-12-3-11-28(14-15-29)22(31)16-30)26-35(33,34)20-5-1-4-18-17(20)7-9-25-18/h1-2,4-7,9-10,19,25-26,30H,3,8,11-16,24H2
InChIKeyRVIQYAJMICNZEC-UHFFFAOYSA-N
XLogP0.34
TPSA153.76 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.60
LogP ≤ 50.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-aminopyrrol-1-yl)-1-[4-(2-hydroxyacetyl)-1,4-diazepan-1-yl]-1-oxobutan-2-yl]-1H-indole-4-sulfonamide?
The IUPAC name of N-[4-(2-aminopyrrol-1-yl)-1-[4-(2-hydroxyacetyl)-1,4-diazepan-1-yl]-1-oxobutan-2-yl]-1H-indole-4-sulfonamide (CID 70963687) is N-[4-(2-aminopyrrol-1-yl)-1-[4-(2-hydroxyacetyl)-1,4-diazepan-1-yl]-1-oxobutan-2-yl]-1H-indole-4-sulfonamide.
What is the SMILES notation for N-[4-(2-aminopyrrol-1-yl)-1-[4-(2-hydroxyacetyl)-1,4-diazepan-1-yl]-1-oxobutan-2-yl]-1H-indole-4-sulfonamide?
The canonical SMILES for N-[4-(2-aminopyrrol-1-yl)-1-[4-(2-hydroxyacetyl)-1,4-diazepan-1-yl]-1-oxobutan-2-yl]-1H-indole-4-sulfonamide is Nc1cccn1CCC(NS(=O)(=O)c1cccc2[nH]ccc12)C(=O)N1CCCN(C(=O)CO)CC1.
What is the InChIKey of N-[4-(2-aminopyrrol-1-yl)-1-[4-(2-hydroxyacetyl)-1,4-diazepan-1-yl]-1-oxobutan-2-yl]-1H-indole-4-sulfonamide?
The InChIKey is RVIQYAJMICNZEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O5S/c24-21-6-2-10-27(21)13-8-19(23(32)29-12-3-11-28(14-15-29)22(31)16-30)26-35(33,34)20-5-1-4-18-17(20)7-9-25-18/h1-2,4-7,9-10,19,25-26,30H,3,8,11-16,24H2.
What are the key properties of N-[4-(2-aminopyrrol-1-yl)-1-[4-(2-hydroxyacetyl)-1,4-diazepan-1-yl]-1-oxobutan-2-yl]-1H-indole-4-sulfonamide?
N-[4-(2-aminopyrrol-1-yl)-1-[4-(2-hydroxyacetyl)-1,4-diazepan-1-yl]-1-oxobutan-2-yl]-1H-indole-4-sulfonamide has a molecular weight of 502.60 g/mol, XLogP of 0.34, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-aminopyrrol-1-yl)-1-[4-(2-hydroxyacetyl)-1,4-diazepan-1-yl]-1-oxobutan-2-yl]-1H-indole-4-sulfonamide is sourced from PubChem (CID 70963687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).