N-[[2-[4-(1H-indole-3-carbonyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]prop-2-enamide

C25H26N4O3 — CID 166422134

IUPACN-[[2-[4-(1H-indole-3-carbonyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1ccccc1C(=O)N1CCCN(C(=O)c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C25H26N4O3/c1-2-23(30)27-16-18-8-3-4-9-19(18)24(31)28-12-7-13-29(15-14-28)25(32)21-17-26-22-11-6-5-10-20(21)22/h2-6,8-11,17,26H,1,7,12-16H2,(H,27,30)
InChIKeyVIHHPEGMYVOSBJ-UHFFFAOYSA-N
MW430.51 g/mol
LogP2.96
Rot. Bonds5

About N-[[2-[4-(1H-indole-3-carbonyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]prop-2-enamide

N-[[2-[4-(1H-indole-3-carbonyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]prop-2-enamide (PubChem CID 166422134) has the molecular formula C25H26N4O3 and a molecular weight of 430.51 g/mol. Its IUPAC name is N-[[2-[4-(1H-indole-3-carbonyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[[2-[4-(1H-indole-3-carbonyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]prop-2-enamide
PubChem CID166422134
Molecular FormulaC25H26N4O3
Molecular Weight430.51 g/mol
Exact Mass430.20
IUPAC NameN-[[2-[4-(1H-indole-3-carbonyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1ccccc1C(=O)N1CCCN(C(=O)c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C25H26N4O3/c1-2-23(30)27-16-18-8-3-4-9-19(18)24(31)28-12-7-13-29(15-14-28)25(32)21-17-26-22-11-6-5-10-20(21)22/h2-6,8-11,17,26H,1,7,12-16H2,(H,27,30)
InChIKeyVIHHPEGMYVOSBJ-UHFFFAOYSA-N
XLogP2.96
TPSA85.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

cyclopropyl-[4-(1H-indole-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 49206253
N-[[2-(8-oxo-1,3,4,7-tetrahydro-2,7-naphthyridine-2-carbonyl)phenyl]methyl]prop-2-enamide
CID 166422239
1-[4-(1H-indole-3-carbonyl)-1,4-diazepan-1-yl]pentan-1-one
CID 49206011
(2,5-dimethyl-1H-pyrrol-3-yl)-[4-(1H-indole-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110816742
N-[[2-[(3S)-3-(4-fluorophenoxy)pyrrolidine-1-carbonyl]phenyl]methyl]prop-2-enamide
CID 166422257
cyclopentyl-[4-(1H-indole-3-carbonyl)piperazin-1-yl]methanone
CID 110801628
1H-indol-3-yl(morpholin-4-yl)methanone
CID 1481812
2-[4-(1H-indole-3-carbonyl)-1,4-diazepan-1-yl]propanamide
CID 47087719
[4-(2-imidazol-1-ylethyl)-1,4-diazepan-1-yl]-(1H-indol-3-yl)methanone
CID 137340536
(4,4-dimethylazepan-1-yl)-(1H-indol-3-yl)methanone
CID 65281682
1-[4-(1H-indole-3-carbonyl)piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 110803979
1-[2-[4-(1H-indole-3-carbonyl)-1,4-diazepan-1-yl]acetyl]imidazolidin-2-one
CID 47087718

Frequently Asked Questions

What is the IUPAC name of N-[[2-[4-(1H-indole-3-carbonyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]prop-2-enamide?
The IUPAC name of N-[[2-[4-(1H-indole-3-carbonyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]prop-2-enamide (CID 166422134) is N-[[2-[4-(1H-indole-3-carbonyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]prop-2-enamide.
What is the SMILES notation for N-[[2-[4-(1H-indole-3-carbonyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]prop-2-enamide?
The canonical SMILES for N-[[2-[4-(1H-indole-3-carbonyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]prop-2-enamide is C=CC(=O)NCc1ccccc1C(=O)N1CCCN(C(=O)c2c[nH]c3ccccc23)CC1.
What is the InChIKey of N-[[2-[4-(1H-indole-3-carbonyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]prop-2-enamide?
The InChIKey is VIHHPEGMYVOSBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3/c1-2-23(30)27-16-18-8-3-4-9-19(18)24(31)28-12-7-13-29(15-14-28)25(32)21-17-26-22-11-6-5-10-20(21)22/h2-6,8-11,17,26H,1,7,12-16H2,(H,27,30).
What are the key properties of N-[[2-[4-(1H-indole-3-carbonyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]prop-2-enamide?
N-[[2-[4-(1H-indole-3-carbonyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]prop-2-enamide has a molecular weight of 430.51 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[4-(1H-indole-3-carbonyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 166422134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).