2-[1,3-benzodioxol-5-yl-[2-(1H-indol-3-yl)acetyl]amino]-N-cyclohexyl-2-phenylacetamide

C31H31N3O4 — CID 3190705

IUPAC2-[1,3-benzodioxol-5-yl-[2-(1H-indol-3-yl)acetyl]amino]-N-cyclohexyl-2-phenylacetamide
SMILESO=C(NC1CCCCC1)C(c1ccccc1)N(C(=O)Cc1c[nH]c2ccccc12)c1ccc2c(c1)OCO2
InChIInChI=1S/C31H31N3O4/c35-29(17-22-19-32-26-14-8-7-13-25(22)26)34(24-15-16-27-28(18-24)38-20-37-27)30(21-9-3-1-4-10-21)31(36)33-23-11-5-2-6-12-23/h1,3-4,7-10,13-16,18-19,23,30,32H,2,5-6,11-12,17,20H2,(H,33,36)
InChIKeyUJBICORQUXCYPI-UHFFFAOYSA-N
MW509.61 g/mol
LogP5.66
Rot. Bonds7

About 2-[1,3-benzodioxol-5-yl-[2-(1H-indol-3-yl)acetyl]amino]-N-cyclohexyl-2-phenylacetamide

2-[1,3-benzodioxol-5-yl-[2-(1H-indol-3-yl)acetyl]amino]-N-cyclohexyl-2-phenylacetamide (PubChem CID 3190705) has the molecular formula C31H31N3O4 and a molecular weight of 509.61 g/mol. Its IUPAC name is 2-[1,3-benzodioxol-5-yl-[2-(1H-indol-3-yl)acetyl]amino]-N-cyclohexyl-2-phenylacetamide.

Molecular Properties

Compound Name2-[1,3-benzodioxol-5-yl-[2-(1H-indol-3-yl)acetyl]amino]-N-cyclohexyl-2-phenylacetamide
PubChem CID3190705
Molecular FormulaC31H31N3O4
Molecular Weight509.61 g/mol
Exact Mass509.23
IUPAC Name2-[1,3-benzodioxol-5-yl-[2-(1H-indol-3-yl)acetyl]amino]-N-cyclohexyl-2-phenylacetamide
SMILESO=C(NC1CCCCC1)C(c1ccccc1)N(C(=O)Cc1c[nH]c2ccccc12)c1ccc2c(c1)OCO2
InChIInChI=1S/C31H31N3O4/c35-29(17-22-19-32-26-14-8-7-13-25(22)26)34(24-15-16-27-28(18-24)38-20-37-27)30(21-9-3-1-4-10-21)31(36)33-23-11-5-2-6-12-23/h1,3-4,7-10,13-16,18-19,23,30,32H,2,5-6,11-12,17,20H2,(H,33,36)
InChIKeyUJBICORQUXCYPI-UHFFFAOYSA-N
XLogP5.66
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.61
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1,3-benzodioxol-5-yl-[2-(1H-indol-3-yl)acetyl]amino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide
CID 3190745
(2R)-N-cyclohexyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-(1H-indol-3-yl)acetyl]amino]-2-(4-ethoxyphenyl)acetamide
CID 98097728
(2R)-2-[1,3-benzodioxol-5-ylmethyl-[2-(1H-indol-3-yl)acetyl]amino]-N-cyclohexyl-2-[4-(dimethylamino)phenyl]acetamide
CID 98097722
2-[1,3-benzodioxol-5-ylmethyl-[2-(1H-indol-3-yl)acetyl]amino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide
CID 3190751
N-cyclohexyl-2-(N-[2-(1H-indol-3-yl)acetyl]-3-methoxyanilino)-2-(3-methoxyphenyl)acetamide
CID 3190799
(2S)-N-cyclohexyl-2-(N-[2-(1H-indol-3-yl)acetyl]-3,4-dimethoxyanilino)-2-(3-methoxyphenyl)acetamide
CID 98097673
(2R)-N-cyclohexyl-2-(N-[2-(1H-indol-3-yl)acetyl]-3,4-dimethoxyanilino)-2-(3-methoxyphenyl)acetamide
CID 98097675
N-cyclohexyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-(2-thiophen-2-ylacetyl)amino]-2-(1H-indol-3-yl)acetamide
CID 3191183
(2S)-N-cyclohexyl-2-(4-ethyl-N-[2-(1H-indol-3-yl)acetyl]anilino)-2-pyridin-4-ylacetamide
CID 25309103
(2S)-N-cyclohexyl-2-(3,4-dimethoxyphenyl)-2-(N-[2-(1H-indol-3-yl)acetyl]anilino)acetamide
CID 40785913
N-cyclohexyl-2-(N-[2-(1H-indol-3-yl)acetyl]-4-methylanilino)-2-pyridin-3-ylacetamide
CID 3190864
N-cyclohexyl-2-(4-hydroxy-3-methoxyphenyl)-2-(N-[2-(1H-indol-3-yl)acetyl]-4-propan-2-ylanilino)acetamide
CID 122437270

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-benzodioxol-5-yl-[2-(1H-indol-3-yl)acetyl]amino]-N-cyclohexyl-2-phenylacetamide?
The IUPAC name of 2-[1,3-benzodioxol-5-yl-[2-(1H-indol-3-yl)acetyl]amino]-N-cyclohexyl-2-phenylacetamide (CID 3190705) is 2-[1,3-benzodioxol-5-yl-[2-(1H-indol-3-yl)acetyl]amino]-N-cyclohexyl-2-phenylacetamide.
What is the SMILES notation for 2-[1,3-benzodioxol-5-yl-[2-(1H-indol-3-yl)acetyl]amino]-N-cyclohexyl-2-phenylacetamide?
The canonical SMILES for 2-[1,3-benzodioxol-5-yl-[2-(1H-indol-3-yl)acetyl]amino]-N-cyclohexyl-2-phenylacetamide is O=C(NC1CCCCC1)C(c1ccccc1)N(C(=O)Cc1c[nH]c2ccccc12)c1ccc2c(c1)OCO2.
What is the InChIKey of 2-[1,3-benzodioxol-5-yl-[2-(1H-indol-3-yl)acetyl]amino]-N-cyclohexyl-2-phenylacetamide?
The InChIKey is UJBICORQUXCYPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O4/c35-29(17-22-19-32-26-14-8-7-13-25(22)26)34(24-15-16-27-28(18-24)38-20-37-27)30(21-9-3-1-4-10-21)31(36)33-23-11-5-2-6-12-23/h1,3-4,7-10,13-16,18-19,23,30,32H,2,5-6,11-12,17,20H2,(H,33,36).
What are the key properties of 2-[1,3-benzodioxol-5-yl-[2-(1H-indol-3-yl)acetyl]amino]-N-cyclohexyl-2-phenylacetamide?
2-[1,3-benzodioxol-5-yl-[2-(1H-indol-3-yl)acetyl]amino]-N-cyclohexyl-2-phenylacetamide has a molecular weight of 509.61 g/mol, XLogP of 5.66, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-benzodioxol-5-yl-[2-(1H-indol-3-yl)acetyl]amino]-N-cyclohexyl-2-phenylacetamide is sourced from PubChem (CID 3190705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).