N-(3-methoxypropyl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-2-sulfonamide

C17H24N2O3S — CID 20927636

IUPACN-(3-methoxypropyl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-2-sulfonamide
SMILESCOCCCNS(=O)(=O)c1ccc2[nH]c3c(c2c1)CCCCC3
InChIInChI=1S/C17H24N2O3S/c1-22-11-5-10-18-23(20,21)13-8-9-17-15(12-13)14-6-3-2-4-7-16(14)19-17/h8-9,12,18-19H,2-7,10-11H2,1H3
InChIKeyBJKXOHNKMFTMFF-UHFFFAOYSA-N
MW336.46 g/mol
LogP2.75
Rot. Bonds6

About N-(3-methoxypropyl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-2-sulfonamide

N-(3-methoxypropyl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-2-sulfonamide (PubChem CID 20927636) has the molecular formula C17H24N2O3S and a molecular weight of 336.46 g/mol. Its IUPAC name is N-(3-methoxypropyl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-2-sulfonamide.

Molecular Properties

Compound NameN-(3-methoxypropyl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-2-sulfonamide
PubChem CID20927636
Molecular FormulaC17H24N2O3S
Molecular Weight336.46 g/mol
Exact Mass336.15
IUPAC NameN-(3-methoxypropyl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-2-sulfonamide
SMILESCOCCCNS(=O)(=O)c1ccc2[nH]c3c(c2c1)CCCCC3
InChIInChI=1S/C17H24N2O3S/c1-22-11-5-10-18-23(20,21)13-8-9-17-15(12-13)14-6-3-2-4-7-16(14)19-17/h8-9,12,18-19H,2-7,10-11H2,1H3
InChIKeyBJKXOHNKMFTMFF-UHFFFAOYSA-N
XLogP2.75
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-methoxypropyl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-2-sulfonamide?
The IUPAC name of N-(3-methoxypropyl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-2-sulfonamide (CID 20927636) is N-(3-methoxypropyl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-2-sulfonamide.
What is the SMILES notation for N-(3-methoxypropyl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-2-sulfonamide?
The canonical SMILES for N-(3-methoxypropyl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-2-sulfonamide is COCCCNS(=O)(=O)c1ccc2[nH]c3c(c2c1)CCCCC3.
What is the InChIKey of N-(3-methoxypropyl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-2-sulfonamide?
The InChIKey is BJKXOHNKMFTMFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3S/c1-22-11-5-10-18-23(20,21)13-8-9-17-15(12-13)14-6-3-2-4-7-16(14)19-17/h8-9,12,18-19H,2-7,10-11H2,1H3.
What are the key properties of N-(3-methoxypropyl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-2-sulfonamide?
N-(3-methoxypropyl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-2-sulfonamide has a molecular weight of 336.46 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxypropyl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-2-sulfonamide is sourced from PubChem (CID 20927636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).