1-ethyl-5-methoxy-2-[4-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]indole-3-carbonitrile

C25H28N4O2 — CID 58694518

IUPAC1-ethyl-5-methoxy-2-[4-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]indole-3-carbonitrile
SMILESCCn1c(-c2ccc(C(=O)N3CCCN(C)CC3)cc2)c(C#N)c2cc(OC)ccc21
InChIInChI=1S/C25H28N4O2/c1-4-29-23-11-10-20(31-3)16-21(23)22(17-26)24(29)18-6-8-19(9-7-18)25(30)28-13-5-12-27(2)14-15-28/h6-11,16H,4-5,12-15H2,1-3H3
InChIKeyWEAJONZYZMMEKH-UHFFFAOYSA-N
MW416.53 g/mol
LogP3.99
Rot. Bonds4

About 1-ethyl-5-methoxy-2-[4-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]indole-3-carbonitrile

1-ethyl-5-methoxy-2-[4-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]indole-3-carbonitrile (PubChem CID 58694518) has the molecular formula C25H28N4O2 and a molecular weight of 416.53 g/mol. Its IUPAC name is 1-ethyl-5-methoxy-2-[4-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]indole-3-carbonitrile.

Molecular Properties

Compound Name1-ethyl-5-methoxy-2-[4-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]indole-3-carbonitrile
PubChem CID58694518
Molecular FormulaC25H28N4O2
Molecular Weight416.53 g/mol
Exact Mass416.22
IUPAC Name1-ethyl-5-methoxy-2-[4-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]indole-3-carbonitrile
SMILESCCn1c(-c2ccc(C(=O)N3CCCN(C)CC3)cc2)c(C#N)c2cc(OC)ccc21
InChIInChI=1S/C25H28N4O2/c1-4-29-23-11-10-20(31-3)16-21(23)22(17-26)24(29)18-6-8-19(9-7-18)25(30)28-13-5-12-27(2)14-15-28/h6-11,16H,4-5,12-15H2,1-3H3
InChIKeyWEAJONZYZMMEKH-UHFFFAOYSA-N
XLogP3.99
TPSA61.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(azetidine-1-carbonyl)phenyl]-5-methoxy-1-methylindole-3-carbonitrile
CID 143185147
4-(3-cyano-1-ethyl-5-methoxyindol-2-yl)-N-methylbenzamide
CID 58694115
1-ethyl-5-methoxy-2-(4-methylphenyl)indole-3-carbonitrile
CID 70859124
(4-methoxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 6467901
2-[4-(azetidine-1-carbonyl)phenyl]-1-ethyl-5-methoxyindole-3-carbonitrile;2-[4-(aziridine-1-carbonyl)phenyl]-1-ethyl-5-methoxyindole-3-carbonitrile;4-(3-cyano-1-ethyl-5-methoxyindol-2-yl)-N-methylbenzamide;N-[4-(3-cyano-1-ethyl-5-methoxyindol-2-yl)phenyl]cyclobutanecarboxamide;1-ethyl-6-methoxy-2-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]indole-3-carbonitrile;1-ethyl-6-methoxy-2-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]indole-3-carbonitrile
CID 161219908
2-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenoxy]acetic acid
CID 59425469
1-ethyl-2-(4-methoxyphenyl)indole-3-carbonitrile
CID 22689252
4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-N-(4-methylphenyl)benzamide
CID 58694488
[1-ethyl-4-(4-methoxyphenyl)pyrrol-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 53147777
1-cyclobutyl-6-ethoxy-2-[4-[4-(2-methoxyethyl)piperazine-1-carbonyl]phenyl]indole-3-carbonitrile
CID 59426138
[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 110798483
5-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-N-ethyl-2,3-dihydroindole-1-carboxamide
CID 58694432

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5-methoxy-2-[4-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]indole-3-carbonitrile?
The IUPAC name of 1-ethyl-5-methoxy-2-[4-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]indole-3-carbonitrile (CID 58694518) is 1-ethyl-5-methoxy-2-[4-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]indole-3-carbonitrile.
What is the SMILES notation for 1-ethyl-5-methoxy-2-[4-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]indole-3-carbonitrile?
The canonical SMILES for 1-ethyl-5-methoxy-2-[4-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]indole-3-carbonitrile is CCn1c(-c2ccc(C(=O)N3CCCN(C)CC3)cc2)c(C#N)c2cc(OC)ccc21.
What is the InChIKey of 1-ethyl-5-methoxy-2-[4-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]indole-3-carbonitrile?
The InChIKey is WEAJONZYZMMEKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2/c1-4-29-23-11-10-20(31-3)16-21(23)22(17-26)24(29)18-6-8-19(9-7-18)25(30)28-13-5-12-27(2)14-15-28/h6-11,16H,4-5,12-15H2,1-3H3.
What are the key properties of 1-ethyl-5-methoxy-2-[4-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]indole-3-carbonitrile?
1-ethyl-5-methoxy-2-[4-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]indole-3-carbonitrile has a molecular weight of 416.53 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-methoxy-2-[4-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]indole-3-carbonitrile is sourced from PubChem (CID 58694518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).