N-[3-(4-nitrophenyl)-1-propan-2-ylindol-6-yl]methanesulfonamide

C18H19N3O4S — CID 67101226

IUPACN-[3-(4-nitrophenyl)-1-propan-2-ylindol-6-yl]methanesulfonamide
SMILESCC(C)n1cc(-c2ccc([N+](=O)[O-])cc2)c2ccc(NS(C)(=O)=O)cc21
InChIInChI=1S/C18H19N3O4S/c1-12(2)20-11-17(13-4-7-15(8-5-13)21(22)23)16-9-6-14(10-18(16)20)19-26(3,24)25/h4-12,19H,1-3H3
InChIKeyBDIDBBUOSNARIG-UHFFFAOYSA-N
MW373.43 g/mol
LogP4.17
Rot. Bonds5

About N-[3-(4-nitrophenyl)-1-propan-2-ylindol-6-yl]methanesulfonamide

N-[3-(4-nitrophenyl)-1-propan-2-ylindol-6-yl]methanesulfonamide (PubChem CID 67101226) has the molecular formula C18H19N3O4S and a molecular weight of 373.43 g/mol. Its IUPAC name is N-[3-(4-nitrophenyl)-1-propan-2-ylindol-6-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-(4-nitrophenyl)-1-propan-2-ylindol-6-yl]methanesulfonamide
PubChem CID67101226
Molecular FormulaC18H19N3O4S
Molecular Weight373.43 g/mol
Exact Mass373.11
IUPAC NameN-[3-(4-nitrophenyl)-1-propan-2-ylindol-6-yl]methanesulfonamide
SMILESCC(C)n1cc(-c2ccc([N+](=O)[O-])cc2)c2ccc(NS(C)(=O)=O)cc21
InChIInChI=1S/C18H19N3O4S/c1-12(2)20-11-17(13-4-7-15(8-5-13)21(22)23)16-9-6-14(10-18(16)20)19-26(3,24)25/h4-12,19H,1-3H3
InChIKeyBDIDBBUOSNARIG-UHFFFAOYSA-N
XLogP4.17
TPSA94.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-nitrophenyl)-1-propan-2-ylindol-6-yl]methanesulfonamide?
The IUPAC name of N-[3-(4-nitrophenyl)-1-propan-2-ylindol-6-yl]methanesulfonamide (CID 67101226) is N-[3-(4-nitrophenyl)-1-propan-2-ylindol-6-yl]methanesulfonamide.
What is the SMILES notation for N-[3-(4-nitrophenyl)-1-propan-2-ylindol-6-yl]methanesulfonamide?
The canonical SMILES for N-[3-(4-nitrophenyl)-1-propan-2-ylindol-6-yl]methanesulfonamide is CC(C)n1cc(-c2ccc([N+](=O)[O-])cc2)c2ccc(NS(C)(=O)=O)cc21.
What is the InChIKey of N-[3-(4-nitrophenyl)-1-propan-2-ylindol-6-yl]methanesulfonamide?
The InChIKey is BDIDBBUOSNARIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4S/c1-12(2)20-11-17(13-4-7-15(8-5-13)21(22)23)16-9-6-14(10-18(16)20)19-26(3,24)25/h4-12,19H,1-3H3.
What are the key properties of N-[3-(4-nitrophenyl)-1-propan-2-ylindol-6-yl]methanesulfonamide?
N-[3-(4-nitrophenyl)-1-propan-2-ylindol-6-yl]methanesulfonamide has a molecular weight of 373.43 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-nitrophenyl)-1-propan-2-ylindol-6-yl]methanesulfonamide is sourced from PubChem (CID 67101226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).