(2S)-2-[benzyl-[2-(1H-indol-3-yl)acetyl]amino]-N-cyclohexyl-2-(furan-2-yl)acetamide

C29H31N3O3 — CID 25309476

IUPAC(2S)-2-[benzyl-[2-(1H-indol-3-yl)acetyl]amino]-N-cyclohexyl-2-(furan-2-yl)acetamide
SMILESO=C(NC1CCCCC1)[C@H](c1ccco1)N(Cc1ccccc1)C(=O)Cc1c[nH]c2ccccc12
InChIInChI=1S/C29H31N3O3/c33-27(18-22-19-30-25-15-8-7-14-24(22)25)32(20-21-10-3-1-4-11-21)28(26-16-9-17-35-26)29(34)31-23-12-5-2-6-13-23/h1,3-4,7-11,14-17,19,23,28,30H,2,5-6,12-13,18,20H2,(H,31,34)/t28-/m0/s1
InChIKeyMNCWJDLWTUJJIO-NDEPHWFRSA-N
MW469.59 g/mol
LogP5.52
Rot. Bonds8

About (2S)-2-[benzyl-[2-(1H-indol-3-yl)acetyl]amino]-N-cyclohexyl-2-(furan-2-yl)acetamide

(2S)-2-[benzyl-[2-(1H-indol-3-yl)acetyl]amino]-N-cyclohexyl-2-(furan-2-yl)acetamide (PubChem CID 25309476) has the molecular formula C29H31N3O3 and a molecular weight of 469.59 g/mol. Its IUPAC name is (2S)-2-[benzyl-[2-(1H-indol-3-yl)acetyl]amino]-N-cyclohexyl-2-(furan-2-yl)acetamide.

Molecular Properties

Compound Name(2S)-2-[benzyl-[2-(1H-indol-3-yl)acetyl]amino]-N-cyclohexyl-2-(furan-2-yl)acetamide
PubChem CID25309476
Molecular FormulaC29H31N3O3
Molecular Weight469.59 g/mol
Exact Mass469.24
IUPAC Name(2S)-2-[benzyl-[2-(1H-indol-3-yl)acetyl]amino]-N-cyclohexyl-2-(furan-2-yl)acetamide
SMILESO=C(NC1CCCCC1)[C@H](c1ccco1)N(Cc1ccccc1)C(=O)Cc1c[nH]c2ccccc12
InChIInChI=1S/C29H31N3O3/c33-27(18-22-19-30-25-15-8-7-14-24(22)25)32(20-21-10-3-1-4-11-21)28(26-16-9-17-35-26)29(34)31-23-12-5-2-6-13-23/h1,3-4,7-11,14-17,19,23,28,30H,2,5-6,12-13,18,20H2,(H,31,34)/t28-/m0/s1
InChIKeyMNCWJDLWTUJJIO-NDEPHWFRSA-N
XLogP5.52
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.59
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-N-cyclohexyl-2-(4-fluorophenyl)-2-[furan-2-ylmethyl-[2-(1H-indol-3-yl)acetyl]amino]acetamide
CID 1432663
N-cyclohexyl-2-(4-fluorophenyl)-2-[[2-(1H-indol-3-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]acetamide
CID 3190749
2-[1,3-benzodioxol-5-ylmethyl-[2-(1H-indol-3-yl)acetyl]amino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide
CID 3190751
(2R)-2-[1,3-benzodioxol-5-ylmethyl-[2-(1H-indol-3-yl)acetyl]amino]-N-cyclohexyl-2-[4-(dimethylamino)phenyl]acetamide
CID 98097722
(2R)-N-cyclohexyl-2-(2,3-dimethoxyphenyl)-2-[[2-(1H-indol-3-yl)acetyl]-[(3-methoxyphenyl)methyl]amino]acetamide
CID 98097762
(2R)-N-cyclohexyl-2-(4-fluorophenyl)-2-[[2-(1H-indol-3-yl)acetyl]-[(2-methoxyphenyl)methyl]amino]acetamide
CID 25308956
N-cyclopentyl-2-(4-fluorophenyl)-2-[[2-(1H-indol-3-yl)acetyl]-(thiophen-2-ylmethyl)amino]acetamide
CID 3201979
(2R)-N-cyclohexyl-2-[4-(dimethylamino)phenyl]-2-[[2-(1H-indol-3-yl)acetyl]-(thiophen-2-ylmethyl)amino]acetamide
CID 25309081
N-cyclohexyl-2-[cyclopropyl-[2-(1H-indol-3-yl)acetyl]amino]-2-(4-hydroxyphenyl)acetamide
CID 43811744
2-[1,3-benzodioxol-5-yl-[2-(1H-indol-3-yl)acetyl]amino]-N-cyclohexyl-2-phenylacetamide
CID 3190705
N-cyclohexyl-2-[4-(dimethylamino)phenyl]-2-[[2-(1H-indol-3-yl)acetyl]-[(2-methoxyphenyl)methyl]amino]acetamide
CID 3190827
(2R)-N-cyclohexyl-2-(2-fluorophenyl)-2-(N-[2-(1H-indol-3-yl)acetyl]anilino)acetamide
CID 25309286

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[benzyl-[2-(1H-indol-3-yl)acetyl]amino]-N-cyclohexyl-2-(furan-2-yl)acetamide?
The IUPAC name of (2S)-2-[benzyl-[2-(1H-indol-3-yl)acetyl]amino]-N-cyclohexyl-2-(furan-2-yl)acetamide (CID 25309476) is (2S)-2-[benzyl-[2-(1H-indol-3-yl)acetyl]amino]-N-cyclohexyl-2-(furan-2-yl)acetamide.
What is the SMILES notation for (2S)-2-[benzyl-[2-(1H-indol-3-yl)acetyl]amino]-N-cyclohexyl-2-(furan-2-yl)acetamide?
The canonical SMILES for (2S)-2-[benzyl-[2-(1H-indol-3-yl)acetyl]amino]-N-cyclohexyl-2-(furan-2-yl)acetamide is O=C(NC1CCCCC1)[C@H](c1ccco1)N(Cc1ccccc1)C(=O)Cc1c[nH]c2ccccc12.
What is the InChIKey of (2S)-2-[benzyl-[2-(1H-indol-3-yl)acetyl]amino]-N-cyclohexyl-2-(furan-2-yl)acetamide?
The InChIKey is MNCWJDLWTUJJIO-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H31N3O3/c33-27(18-22-19-30-25-15-8-7-14-24(22)25)32(20-21-10-3-1-4-11-21)28(26-16-9-17-35-26)29(34)31-23-12-5-2-6-13-23/h1,3-4,7-11,14-17,19,23,28,30H,2,5-6,12-13,18,20H2,(H,31,34)/t28-/m0/s1.
What are the key properties of (2S)-2-[benzyl-[2-(1H-indol-3-yl)acetyl]amino]-N-cyclohexyl-2-(furan-2-yl)acetamide?
(2S)-2-[benzyl-[2-(1H-indol-3-yl)acetyl]amino]-N-cyclohexyl-2-(furan-2-yl)acetamide has a molecular weight of 469.59 g/mol, XLogP of 5.52, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[benzyl-[2-(1H-indol-3-yl)acetyl]amino]-N-cyclohexyl-2-(furan-2-yl)acetamide is sourced from PubChem (CID 25309476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).