1,4-diazepan-1-yl-[1-(4-methoxynaphthalen-1-yl)sulfonyl-2-methylindol-3-yl]methanone

C26H27N3O4S — CID 68771836

IUPAC1,4-diazepan-1-yl-[1-(4-methoxynaphthalen-1-yl)sulfonyl-2-methylindol-3-yl]methanone
SMILESCOc1ccc(S(=O)(=O)n2c(C)c(C(=O)N3CCCNCC3)c3ccccc32)c2ccccc12
InChIInChI=1S/C26H27N3O4S/c1-18-25(26(30)28-16-7-14-27-15-17-28)21-10-5-6-11-22(21)29(18)34(31,32)24-13-12-23(33-2)19-8-3-4-9-20(19)24/h3-6,8-13,27H,7,14-17H2,1-2H3
InChIKeyUHKNZCXKBLGXJW-UHFFFAOYSA-N
MW477.59 g/mol
LogP3.78
Rot. Bonds4

About 1,4-diazepan-1-yl-[1-(4-methoxynaphthalen-1-yl)sulfonyl-2-methylindol-3-yl]methanone

1,4-diazepan-1-yl-[1-(4-methoxynaphthalen-1-yl)sulfonyl-2-methylindol-3-yl]methanone (PubChem CID 68771836) has the molecular formula C26H27N3O4S and a molecular weight of 477.59 g/mol. Its IUPAC name is 1,4-diazepan-1-yl-[1-(4-methoxynaphthalen-1-yl)sulfonyl-2-methylindol-3-yl]methanone.

Molecular Properties

Compound Name1,4-diazepan-1-yl-[1-(4-methoxynaphthalen-1-yl)sulfonyl-2-methylindol-3-yl]methanone
PubChem CID68771836
Molecular FormulaC26H27N3O4S
Molecular Weight477.59 g/mol
Exact Mass477.17
IUPAC Name1,4-diazepan-1-yl-[1-(4-methoxynaphthalen-1-yl)sulfonyl-2-methylindol-3-yl]methanone
SMILESCOc1ccc(S(=O)(=O)n2c(C)c(C(=O)N3CCCNCC3)c3ccccc32)c2ccccc12
InChIInChI=1S/C26H27N3O4S/c1-18-25(26(30)28-16-7-14-27-15-17-28)21-10-5-6-11-22(21)29(18)34(31,32)24-13-12-23(33-2)19-8-3-4-9-20(19)24/h3-6,8-13,27H,7,14-17H2,1-2H3
InChIKeyUHKNZCXKBLGXJW-UHFFFAOYSA-N
XLogP3.78
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1,4-diazepan-1-yl-[1-(4-methoxynaphthalen-1-yl)sulfonyl-2-methylindol-3-yl]methanone 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 1,4-diazepan-1-yl-[1-(4-methoxynaphthalen-1-yl)sulfonyl-2-methylindol-3-yl]methanone?
The IUPAC name of 1,4-diazepan-1-yl-[1-(4-methoxynaphthalen-1-yl)sulfonyl-2-methylindol-3-yl]methanone (CID 68771836) is 1,4-diazepan-1-yl-[1-(4-methoxynaphthalen-1-yl)sulfonyl-2-methylindol-3-yl]methanone.
What is the SMILES notation for 1,4-diazepan-1-yl-[1-(4-methoxynaphthalen-1-yl)sulfonyl-2-methylindol-3-yl]methanone?
The canonical SMILES for 1,4-diazepan-1-yl-[1-(4-methoxynaphthalen-1-yl)sulfonyl-2-methylindol-3-yl]methanone is COc1ccc(S(=O)(=O)n2c(C)c(C(=O)N3CCCNCC3)c3ccccc32)c2ccccc12.
What is the InChIKey of 1,4-diazepan-1-yl-[1-(4-methoxynaphthalen-1-yl)sulfonyl-2-methylindol-3-yl]methanone?
The InChIKey is UHKNZCXKBLGXJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4S/c1-18-25(26(30)28-16-7-14-27-15-17-28)21-10-5-6-11-22(21)29(18)34(31,32)24-13-12-23(33-2)19-8-3-4-9-20(19)24/h3-6,8-13,27H,7,14-17H2,1-2H3.
What are the key properties of 1,4-diazepan-1-yl-[1-(4-methoxynaphthalen-1-yl)sulfonyl-2-methylindol-3-yl]methanone?
1,4-diazepan-1-yl-[1-(4-methoxynaphthalen-1-yl)sulfonyl-2-methylindol-3-yl]methanone has a molecular weight of 477.59 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazepan-1-yl-[1-(4-methoxynaphthalen-1-yl)sulfonyl-2-methylindol-3-yl]methanone is sourced from PubChem (CID 68771836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).