3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]propanamide

C29H28N4O4 — CID 127255046

IUPAC3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]propanamide
SMILESCOc1ccc(C(CNC(=O)CC[C@@H]2NC(=O)c3ccccc3NC2=O)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C29H28N4O4/c1-37-19-12-10-18(11-13-19)22(23-17-30-24-8-4-2-6-20(23)24)16-31-27(34)15-14-26-29(36)32-25-9-5-3-7-21(25)28(35)33-26/h2-13,17,22,26,30H,14-16H2,1H3,(H,31,34)(H,32,36)(H,33,35)/t22?,26-/m0/s1
InChIKeyIZOQMVDCLMTZBW-XGCAABAXSA-N
MW496.57 g/mol
LogP3.96
Rot. Bonds8

About 3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]propanamide

3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]propanamide (PubChem CID 127255046) has the molecular formula C29H28N4O4 and a molecular weight of 496.57 g/mol. Its IUPAC name is 3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]propanamide.

Molecular Properties

Compound Name3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]propanamide
PubChem CID127255046
Molecular FormulaC29H28N4O4
Molecular Weight496.57 g/mol
Exact Mass496.21
IUPAC Name3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]propanamide
SMILESCOc1ccc(C(CNC(=O)CC[C@@H]2NC(=O)c3ccccc3NC2=O)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C29H28N4O4/c1-37-19-12-10-18(11-13-19)22(23-17-30-24-8-4-2-6-20(23)24)16-31-27(34)15-14-26-29(36)32-25-9-5-3-7-21(25)28(35)33-26/h2-13,17,22,26,30H,14-16H2,1H3,(H,31,34)(H,32,36)(H,33,35)/t22?,26-/m0/s1
InChIKeyIZOQMVDCLMTZBW-XGCAABAXSA-N
XLogP3.96
TPSA112.32 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.57
LogP ≤ 53.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]propanamide with MolForge

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Related Compounds

N-[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]butanamide
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N-[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]propanamide
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N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]hexanamide
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3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]propanamide
CID 55343696
N-[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-(4-methylpiperidin-1-yl)acetamide
CID 8558536
2-(dipropylamino)-N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]acetamide
CID 43061749
3-(furan-2-yl)-N-[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]propanamide
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CID 16577880
2-(2,5-dioxopyrrolidin-1-yl)-N-[(2R)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]acetamide
CID 9006913
N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-(4-methylphenoxy)acetamide
CID 17014566
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Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]propanamide?
The IUPAC name of 3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]propanamide (CID 127255046) is 3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]propanamide.
What is the SMILES notation for 3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]propanamide?
The canonical SMILES for 3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]propanamide is COc1ccc(C(CNC(=O)CC[C@@H]2NC(=O)c3ccccc3NC2=O)c2c[nH]c3ccccc23)cc1.
What is the InChIKey of 3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]propanamide?
The InChIKey is IZOQMVDCLMTZBW-XGCAABAXSA-N. The full InChI is InChI=1S/C29H28N4O4/c1-37-19-12-10-18(11-13-19)22(23-17-30-24-8-4-2-6-20(23)24)16-31-27(34)15-14-26-29(36)32-25-9-5-3-7-21(25)28(35)33-26/h2-13,17,22,26,30H,14-16H2,1H3,(H,31,34)(H,32,36)(H,33,35)/t22?,26-/m0/s1.
What are the key properties of 3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]propanamide?
3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]propanamide has a molecular weight of 496.57 g/mol, XLogP of 3.96, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]propanamide is sourced from PubChem (CID 127255046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).