N-[2-(1H-indol-3-yl)-2-phenylethyl]-4-(3-methylbenzoyl)-1,4-diazepane-1-carboxamide

C30H32N4O2 — CID 112817793

IUPACN-[2-(1H-indol-3-yl)-2-phenylethyl]-4-(3-methylbenzoyl)-1,4-diazepane-1-carboxamide
SMILESCc1cccc(C(=O)N2CCCN(C(=O)NCC(c3ccccc3)c3c[nH]c4ccccc34)CC2)c1
InChIInChI=1S/C30H32N4O2/c1-22-9-7-12-24(19-22)29(35)33-15-8-16-34(18-17-33)30(36)32-20-26(23-10-3-2-4-11-23)27-21-31-28-14-6-5-13-25(27)28/h2-7,9-14,19,21,26,31H,8,15-18,20H2,1H3,(H,32,36)
InChIKeyHTOPVHDDUQQVPR-UHFFFAOYSA-N
MW480.61 g/mol
LogP5.17
Rot. Bonds5

About N-[2-(1H-indol-3-yl)-2-phenylethyl]-4-(3-methylbenzoyl)-1,4-diazepane-1-carboxamide

N-[2-(1H-indol-3-yl)-2-phenylethyl]-4-(3-methylbenzoyl)-1,4-diazepane-1-carboxamide (PubChem CID 112817793) has the molecular formula C30H32N4O2 and a molecular weight of 480.61 g/mol. Its IUPAC name is N-[2-(1H-indol-3-yl)-2-phenylethyl]-4-(3-methylbenzoyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-[2-(1H-indol-3-yl)-2-phenylethyl]-4-(3-methylbenzoyl)-1,4-diazepane-1-carboxamide
PubChem CID112817793
Molecular FormulaC30H32N4O2
Molecular Weight480.61 g/mol
Exact Mass480.25
IUPAC NameN-[2-(1H-indol-3-yl)-2-phenylethyl]-4-(3-methylbenzoyl)-1,4-diazepane-1-carboxamide
SMILESCc1cccc(C(=O)N2CCCN(C(=O)NCC(c3ccccc3)c3c[nH]c4ccccc34)CC2)c1
InChIInChI=1S/C30H32N4O2/c1-22-9-7-12-24(19-22)29(35)33-15-8-16-34(18-17-33)30(36)32-20-26(23-10-3-2-4-11-23)27-21-31-28-14-6-5-13-25(27)28/h2-7,9-14,19,21,26,31H,8,15-18,20H2,1H3,(H,32,36)
InChIKeyHTOPVHDDUQQVPR-UHFFFAOYSA-N
XLogP5.17
TPSA68.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.61
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-(3-hydroxyphenyl)-N-[2-(1H-indol-3-yl)-2-phenylethyl]piperazine-1-carboxamide
CID 112831737
N-benzyl-4-(3-methylbenzoyl)piperazine-1-carboxamide
CID 23855406
N-[2-(1H-indol-3-yl)-2-(3-methylphenyl)ethyl]-6-oxo-1H-pyridine-3-carboxamide
CID 110610468
3-chloro-N-[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]benzamide
CID 35130101
[4-(3-methylbenzoyl)piperazin-1-yl]-phenylmethanone
CID 793254
N-[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]-2-methylbenzamide
CID 35180736
N-[2-(1H-indol-3-yl)-2-phenylethyl]pentanamide
CID 24599762
(2R)-2-[[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]amino]-N-(3-methylphenyl)propanamide
CID 8645306
N-[2-(1H-indol-3-yl)-2-phenylethyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 51154964
4-(2-hydroxyphenyl)-N-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]piperazine-1-carboxamide
CID 42934708
3-(1H-indol-3-yl)-3-(3-methylphenyl)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one
CID 3613244
1-[2-(1H-indol-3-yl)-2-phenylethyl]-3-(3-pyrrolidin-1-ylpropyl)urea
CID 154834077

Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-indol-3-yl)-2-phenylethyl]-4-(3-methylbenzoyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-[2-(1H-indol-3-yl)-2-phenylethyl]-4-(3-methylbenzoyl)-1,4-diazepane-1-carboxamide (CID 112817793) is N-[2-(1H-indol-3-yl)-2-phenylethyl]-4-(3-methylbenzoyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-[2-(1H-indol-3-yl)-2-phenylethyl]-4-(3-methylbenzoyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-[2-(1H-indol-3-yl)-2-phenylethyl]-4-(3-methylbenzoyl)-1,4-diazepane-1-carboxamide is Cc1cccc(C(=O)N2CCCN(C(=O)NCC(c3ccccc3)c3c[nH]c4ccccc34)CC2)c1.
What is the InChIKey of N-[2-(1H-indol-3-yl)-2-phenylethyl]-4-(3-methylbenzoyl)-1,4-diazepane-1-carboxamide?
The InChIKey is HTOPVHDDUQQVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O2/c1-22-9-7-12-24(19-22)29(35)33-15-8-16-34(18-17-33)30(36)32-20-26(23-10-3-2-4-11-23)27-21-31-28-14-6-5-13-25(27)28/h2-7,9-14,19,21,26,31H,8,15-18,20H2,1H3,(H,32,36).
What are the key properties of N-[2-(1H-indol-3-yl)-2-phenylethyl]-4-(3-methylbenzoyl)-1,4-diazepane-1-carboxamide?
N-[2-(1H-indol-3-yl)-2-phenylethyl]-4-(3-methylbenzoyl)-1,4-diazepane-1-carboxamide has a molecular weight of 480.61 g/mol, XLogP of 5.17, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-indol-3-yl)-2-phenylethyl]-4-(3-methylbenzoyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 112817793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).