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

C25H27N3O4S — CID 46701790

IUPAC1,4-diazepan-1-yl-[(3R)-1-(4-methoxynaphthalen-1-yl)sulfonyl-2,3-dihydroindol-3-yl]methanone
SMILESCOc1ccc(S(=O)(=O)N2C[C@H](C(=O)N3CCCNCC3)c3ccccc32)c2ccccc12
InChIInChI=1S/C25H27N3O4S/c1-32-23-11-12-24(20-9-3-2-8-19(20)23)33(30,31)28-17-21(18-7-4-5-10-22(18)28)25(29)27-15-6-13-26-14-16-27/h2-5,7-12,21,26H,6,13-17H2,1H3/t21-/m0/s1
InChIKeyVZJXKZSVPZSVOQ-NRFANRHFSA-N
MW465.58 g/mol
LogP2.96
Rot. Bonds4

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

1,4-diazepan-1-yl-[(3R)-1-(4-methoxynaphthalen-1-yl)sulfonyl-2,3-dihydroindol-3-yl]methanone (PubChem CID 46701790) has the molecular formula C25H27N3O4S and a molecular weight of 465.58 g/mol. Its IUPAC name is 1,4-diazepan-1-yl-[(3R)-1-(4-methoxynaphthalen-1-yl)sulfonyl-2,3-dihydroindol-3-yl]methanone.

Molecular Properties

Compound Name1,4-diazepan-1-yl-[(3R)-1-(4-methoxynaphthalen-1-yl)sulfonyl-2,3-dihydroindol-3-yl]methanone
PubChem CID46701790
Molecular FormulaC25H27N3O4S
Molecular Weight465.58 g/mol
Exact Mass465.17
IUPAC Name1,4-diazepan-1-yl-[(3R)-1-(4-methoxynaphthalen-1-yl)sulfonyl-2,3-dihydroindol-3-yl]methanone
SMILESCOc1ccc(S(=O)(=O)N2C[C@H](C(=O)N3CCCNCC3)c3ccccc32)c2ccccc12
InChIInChI=1S/C25H27N3O4S/c1-32-23-11-12-24(20-9-3-2-8-19(20)23)33(30,31)28-17-21(18-7-4-5-10-22(18)28)25(29)27-15-6-13-26-14-16-27/h2-5,7-12,21,26H,6,13-17H2,1H3/t21-/m0/s1
InChIKeyVZJXKZSVPZSVOQ-NRFANRHFSA-N
XLogP2.96
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1,4-diazepan-1-yl-[1-(4-methoxynaphthalen-1-yl)sulfonyl-2-methylindol-3-yl]methanone
CID 68771836
1-(4-methoxynaphthalen-1-yl)sulfonyl-N-[3-(2-methylpiperidin-1-yl)propyl]-2,3-dihydroindole-3-carboxamide
CID 91141326
1,4-diazepan-1-yl-[5-methoxy-1-(4-methoxynaphthalen-1-yl)sulfonylindol-3-yl]methanone;2,2,2-trifluoroacetic acid
CID 68773210
1,4-diazepan-1-yl-[5-fluoro-1-(4-methoxynaphthalen-1-yl)sulfonylindol-3-yl]methanone;2,2,2-trifluoroacetic acid
CID 68774127
(3aR,6aS)-5-(4-methoxynaphthalen-1-yl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120665313
1-(2-chlorophenyl)-4-(4-methoxynaphthalen-1-yl)sulfonylpiperazine
CID 1296699
(3S)-1-(4-methoxy-2,3-dimethylphenyl)sulfonyl-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-2,3-dihydroindole-3-carboxamide
CID 124680166
(3S)-1-(4-methoxynaphthalen-1-yl)sulfonyl-3-methylpiperidine
CID 39617509
(2R)-1-(4-methoxynaphthalen-1-yl)sulfonylpiperidine-2-carboxamide
CID 39632861
1-(3,4-dimethoxyphenyl)sulfonyl-2,3-dihydroindol-3-ol
CID 19009089
4-[5-bromo-1-(4-methoxynaphthalen-1-yl)sulfonylindole-3-carbonyl]-1,4-diazepane-1-carboxylic acid
CID 158213694
1,4-diazepan-1-yl-[2-(2-methylphenyl)cyclopropyl]methanone
CID 119417577

Frequently Asked Questions

What is the IUPAC name of 1,4-diazepan-1-yl-[(3R)-1-(4-methoxynaphthalen-1-yl)sulfonyl-2,3-dihydroindol-3-yl]methanone?
The IUPAC name of 1,4-diazepan-1-yl-[(3R)-1-(4-methoxynaphthalen-1-yl)sulfonyl-2,3-dihydroindol-3-yl]methanone (CID 46701790) is 1,4-diazepan-1-yl-[(3R)-1-(4-methoxynaphthalen-1-yl)sulfonyl-2,3-dihydroindol-3-yl]methanone.
What is the SMILES notation for 1,4-diazepan-1-yl-[(3R)-1-(4-methoxynaphthalen-1-yl)sulfonyl-2,3-dihydroindol-3-yl]methanone?
The canonical SMILES for 1,4-diazepan-1-yl-[(3R)-1-(4-methoxynaphthalen-1-yl)sulfonyl-2,3-dihydroindol-3-yl]methanone is COc1ccc(S(=O)(=O)N2C[C@H](C(=O)N3CCCNCC3)c3ccccc32)c2ccccc12.
What is the InChIKey of 1,4-diazepan-1-yl-[(3R)-1-(4-methoxynaphthalen-1-yl)sulfonyl-2,3-dihydroindol-3-yl]methanone?
The InChIKey is VZJXKZSVPZSVOQ-NRFANRHFSA-N. The full InChI is InChI=1S/C25H27N3O4S/c1-32-23-11-12-24(20-9-3-2-8-19(20)23)33(30,31)28-17-21(18-7-4-5-10-22(18)28)25(29)27-15-6-13-26-14-16-27/h2-5,7-12,21,26H,6,13-17H2,1H3/t21-/m0/s1.
What are the key properties of 1,4-diazepan-1-yl-[(3R)-1-(4-methoxynaphthalen-1-yl)sulfonyl-2,3-dihydroindol-3-yl]methanone?
1,4-diazepan-1-yl-[(3R)-1-(4-methoxynaphthalen-1-yl)sulfonyl-2,3-dihydroindol-3-yl]methanone has a molecular weight of 465.58 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazepan-1-yl-[(3R)-1-(4-methoxynaphthalen-1-yl)sulfonyl-2,3-dihydroindol-3-yl]methanone is sourced from PubChem (CID 46701790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).