N-cyclohexyl-2-(N-[2-(1H-indol-3-yl)acetyl]-4-propan-2-ylanilino)-2-(3,4,5-trimethoxyphenyl)acetamide

C36H43N3O5 — CID 3190778

IUPACN-cyclohexyl-2-(N-[2-(1H-indol-3-yl)acetyl]-4-propan-2-ylanilino)-2-(3,4,5-trimethoxyphenyl)acetamide
SMILESCOc1cc(C(C(=O)NC2CCCCC2)N(C(=O)Cc2c[nH]c3ccccc23)c2ccc(C(C)C)cc2)cc(OC)c1OC
InChIInChI=1S/C36H43N3O5/c1-23(2)24-15-17-28(18-16-24)39(33(40)21-26-22-37-30-14-10-9-13-29(26)30)34(36(41)38-27-11-7-6-8-12-27)25-19-31(42-3)35(44-5)32(20-25)43-4/h9-10,13-20,22-23,27,34,37H,6-8,11-12,21H2,1-5H3,(H,38,41)
InChIKeyXRBKJDHRNLCVHP-UHFFFAOYSA-N
MW597.76 g/mol
LogP7.08
Rot. Bonds11

About N-cyclohexyl-2-(N-[2-(1H-indol-3-yl)acetyl]-4-propan-2-ylanilino)-2-(3,4,5-trimethoxyphenyl)acetamide

N-cyclohexyl-2-(N-[2-(1H-indol-3-yl)acetyl]-4-propan-2-ylanilino)-2-(3,4,5-trimethoxyphenyl)acetamide (PubChem CID 3190778) has the molecular formula C36H43N3O5 and a molecular weight of 597.76 g/mol. Its IUPAC name is N-cyclohexyl-2-(N-[2-(1H-indol-3-yl)acetyl]-4-propan-2-ylanilino)-2-(3,4,5-trimethoxyphenyl)acetamide.

Molecular Properties

Compound NameN-cyclohexyl-2-(N-[2-(1H-indol-3-yl)acetyl]-4-propan-2-ylanilino)-2-(3,4,5-trimethoxyphenyl)acetamide
PubChem CID3190778
Molecular FormulaC36H43N3O5
Molecular Weight597.76 g/mol
Exact Mass597.32
IUPAC NameN-cyclohexyl-2-(N-[2-(1H-indol-3-yl)acetyl]-4-propan-2-ylanilino)-2-(3,4,5-trimethoxyphenyl)acetamide
SMILESCOc1cc(C(C(=O)NC2CCCCC2)N(C(=O)Cc2c[nH]c3ccccc23)c2ccc(C(C)C)cc2)cc(OC)c1OC
InChIInChI=1S/C36H43N3O5/c1-23(2)24-15-17-28(18-16-24)39(33(40)21-26-22-37-30-14-10-9-13-29(26)30)34(36(41)38-27-11-7-6-8-12-27)25-19-31(42-3)35(44-5)32(20-25)43-4/h9-10,13-20,22-23,27,34,37H,6-8,11-12,21H2,1-5H3,(H,38,41)
InChIKeyXRBKJDHRNLCVHP-UHFFFAOYSA-N
XLogP7.08
TPSA92.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.76
LogP ≤ 57.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-(N-[2-(1H-indol-3-yl)acetyl]-4-propan-2-ylanilino)-2-(3,4,5-trimethoxyphenyl)acetamide?
The IUPAC name of N-cyclohexyl-2-(N-[2-(1H-indol-3-yl)acetyl]-4-propan-2-ylanilino)-2-(3,4,5-trimethoxyphenyl)acetamide (CID 3190778) is N-cyclohexyl-2-(N-[2-(1H-indol-3-yl)acetyl]-4-propan-2-ylanilino)-2-(3,4,5-trimethoxyphenyl)acetamide.
What is the SMILES notation for N-cyclohexyl-2-(N-[2-(1H-indol-3-yl)acetyl]-4-propan-2-ylanilino)-2-(3,4,5-trimethoxyphenyl)acetamide?
The canonical SMILES for N-cyclohexyl-2-(N-[2-(1H-indol-3-yl)acetyl]-4-propan-2-ylanilino)-2-(3,4,5-trimethoxyphenyl)acetamide is COc1cc(C(C(=O)NC2CCCCC2)N(C(=O)Cc2c[nH]c3ccccc23)c2ccc(C(C)C)cc2)cc(OC)c1OC.
What is the InChIKey of N-cyclohexyl-2-(N-[2-(1H-indol-3-yl)acetyl]-4-propan-2-ylanilino)-2-(3,4,5-trimethoxyphenyl)acetamide?
The InChIKey is XRBKJDHRNLCVHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N3O5/c1-23(2)24-15-17-28(18-16-24)39(33(40)21-26-22-37-30-14-10-9-13-29(26)30)34(36(41)38-27-11-7-6-8-12-27)25-19-31(42-3)35(44-5)32(20-25)43-4/h9-10,13-20,22-23,27,34,37H,6-8,11-12,21H2,1-5H3,(H,38,41).
What are the key properties of N-cyclohexyl-2-(N-[2-(1H-indol-3-yl)acetyl]-4-propan-2-ylanilino)-2-(3,4,5-trimethoxyphenyl)acetamide?
N-cyclohexyl-2-(N-[2-(1H-indol-3-yl)acetyl]-4-propan-2-ylanilino)-2-(3,4,5-trimethoxyphenyl)acetamide has a molecular weight of 597.76 g/mol, XLogP of 7.08, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-(N-[2-(1H-indol-3-yl)acetyl]-4-propan-2-ylanilino)-2-(3,4,5-trimethoxyphenyl)acetamide is sourced from PubChem (CID 3190778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).