N-[4-(dimethylamino)-1-(3-methyl-1H-indol-2-yl)-4-phenylcyclohexyl]-N-methylacetamide

C130H165N15O5 — CID 158979433

IUPACN-[4-(dimethylamino)-1-(3-methyl-1H-indol-2-yl)-4-phenylcyclohexyl]-N-methylacetamide
SMILESCC(=O)N(C)C1(c2[nH]c3ccccc3c2C)CCC(c2ccccc2)(N(C)C)CC1.CC(=O)N(C)C1(c2[nH]c3ccccc3c2C)CCC(c2ccccc2)(N(C)C)CC1.CC(=O)N(C)C1(c2[nH]c3ccccc3c2C)CCC(c2ccccc2)(N(C)C)CC1.CC(=O)N(C)C1(c2[nH]c3ccccc3c2C)CCC(c2ccccc2)(N(C)C)CC1.CC(=O)N(C)C1(c2[nH]c3ccccc3c2C)CCC(c2ccccc2)(N(C)C)CC1
InChIInChI=1S/5C26H33N3O/c5*1-19-22-13-9-10-14-23(22)27-24(19)26(29(5)20(2)30)17-15-25(16-18-26,28(3)4)21-11-7-6-8-12-21/h5*6-14,27H,15-18H2,1-5H3
InChIKeyJOUOOWWFOYNYST-UHFFFAOYSA-N
MW2017.85 g/mol
LogP25.91
Rot. Bonds20

About N-[4-(dimethylamino)-1-(3-methyl-1H-indol-2-yl)-4-phenylcyclohexyl]-N-methylacetamide

N-[4-(dimethylamino)-1-(3-methyl-1H-indol-2-yl)-4-phenylcyclohexyl]-N-methylacetamide (PubChem CID 158979433) has the molecular formula C130H165N15O5 and a molecular weight of 2017.85 g/mol. Its IUPAC name is N-[4-(dimethylamino)-1-(3-methyl-1H-indol-2-yl)-4-phenylcyclohexyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[4-(dimethylamino)-1-(3-methyl-1H-indol-2-yl)-4-phenylcyclohexyl]-N-methylacetamide
PubChem CID158979433
Molecular FormulaC130H165N15O5
Molecular Weight2017.85 g/mol
Exact Mass2016.31
IUPAC NameN-[4-(dimethylamino)-1-(3-methyl-1H-indol-2-yl)-4-phenylcyclohexyl]-N-methylacetamide
SMILESCC(=O)N(C)C1(c2[nH]c3ccccc3c2C)CCC(c2ccccc2)(N(C)C)CC1.CC(=O)N(C)C1(c2[nH]c3ccccc3c2C)CCC(c2ccccc2)(N(C)C)CC1.CC(=O)N(C)C1(c2[nH]c3ccccc3c2C)CCC(c2ccccc2)(N(C)C)CC1.CC(=O)N(C)C1(c2[nH]c3ccccc3c2C)CCC(c2ccccc2)(N(C)C)CC1.CC(=O)N(C)C1(c2[nH]c3ccccc3c2C)CCC(c2ccccc2)(N(C)C)CC1
InChIInChI=1S/5C26H33N3O/c5*1-19-22-13-9-10-14-23(22)27-24(19)26(29(5)20(2)30)17-15-25(16-18-26,28(3)4)21-11-7-6-8-12-21/h5*6-14,27H,15-18H2,1-5H3
InChIKeyJOUOOWWFOYNYST-UHFFFAOYSA-N
XLogP25.91
TPSA196.70 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms150
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002017.85
LogP ≤ 525.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Related Compounds

Tryptophyl-arginyl-tryptophyl-tryptophyl-tryptophyl-tryptophanamide
CID 49768327
cyclo[D-Ala(indol-2-yl)(indol-2-yl)-D-Pro-D-Phe-Leu-D-Pro-D-Gln-Lys-D-Ala(indol-2-yl)(indol-2-yl)-D-Pro-D-Phe-Leu-D-Pro-D-Gln-Lys]
CID 44405673
cyclo[D-Ala(indol-2-yl)(indol-2-yl)-Arg-D-Pro-D-Gln-Lys-D-Ala(indol-2-yl)(indol-2-yl)-D-Pro-D-Ala(indol-2-yl)(indol-2-yl)-Arg-D-Pro-D-Gln-Lys-D-Ala(indol-2-yl)(indol-2-yl)-D-Pro]
CID 44405674
cyclo[D-Ala(indol-2-yl)(indol-2-yl)-Ala(indol-2-yl)(indol-2-yl)-D-Pro-D-Gln-Lys-D-Ala(indol-2-yl)(indol-2-yl)-D-Pro-D-Ala(indol-2-yl)(indol-2-yl)-Ala(indol-2-yl)(indol-2-yl)-D-Pro-D-Gln-Lys-D-Ala(indol-2-yl)(indol-2-yl)-D-Pro]
CID 44405675
1-[1'-(dimethylamino)-1'-phenylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]ethanone
CID 11956412
US11053243, Example 39
CID 49779550
US11053243, Example 49
CID 49779673
US11053243, Example 45
CID 66833403
(Ilpwkwpwwpwpp)2K-NH2
CID 44395610
H-D-aIle-D-Leu-D-Pro-D-Trp-D-Lys-D-Trp-D-Pro-D-Trp-D-Trp-D-Pro-D-Trp-D-Pro-D-Pro-DL-Lys(1)-NH2.H-D-aIle-D-Leu-D-Pro-D-Trp-D-Lys-D-Trp-D-Pro-D-Trp-D-Trp-D-Pro-D-Trp-D-Pro-D-Pro-(1)
CID 44395611
H-Lys-Trp-Trp-Lys-Lys-Trp-Lys-Lys-Trp-Trp-NH2
CID 164622047
Ilpwkwpwwpwpp-NH2
CID 16197752

Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylamino)-1-(3-methyl-1H-indol-2-yl)-4-phenylcyclohexyl]-N-methylacetamide?
The IUPAC name of N-[4-(dimethylamino)-1-(3-methyl-1H-indol-2-yl)-4-phenylcyclohexyl]-N-methylacetamide (CID 158979433) is N-[4-(dimethylamino)-1-(3-methyl-1H-indol-2-yl)-4-phenylcyclohexyl]-N-methylacetamide.
What is the SMILES notation for N-[4-(dimethylamino)-1-(3-methyl-1H-indol-2-yl)-4-phenylcyclohexyl]-N-methylacetamide?
The canonical SMILES for N-[4-(dimethylamino)-1-(3-methyl-1H-indol-2-yl)-4-phenylcyclohexyl]-N-methylacetamide is CC(=O)N(C)C1(c2[nH]c3ccccc3c2C)CCC(c2ccccc2)(N(C)C)CC1.CC(=O)N(C)C1(c2[nH]c3ccccc3c2C)CCC(c2ccccc2)(N(C)C)CC1.CC(=O)N(C)C1(c2[nH]c3ccccc3c2C)CCC(c2ccccc2)(N(C)C)CC1.CC(=O)N(C)C1(c2[nH]c3ccccc3c2C)CCC(c2ccccc2)(N(C)C)CC1.CC(=O)N(C)C1(c2[nH]c3ccccc3c2C)CCC(c2ccccc2)(N(C)C)CC1.
What is the InChIKey of N-[4-(dimethylamino)-1-(3-methyl-1H-indol-2-yl)-4-phenylcyclohexyl]-N-methylacetamide?
The InChIKey is JOUOOWWFOYNYST-UHFFFAOYSA-N. The full InChI is InChI=1S/5C26H33N3O/c5*1-19-22-13-9-10-14-23(22)27-24(19)26(29(5)20(2)30)17-15-25(16-18-26,28(3)4)21-11-7-6-8-12-21/h5*6-14,27H,15-18H2,1-5H3.
What are the key properties of N-[4-(dimethylamino)-1-(3-methyl-1H-indol-2-yl)-4-phenylcyclohexyl]-N-methylacetamide?
N-[4-(dimethylamino)-1-(3-methyl-1H-indol-2-yl)-4-phenylcyclohexyl]-N-methylacetamide has a molecular weight of 2017.85 g/mol, XLogP of 25.91, 20 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dimethylamino)-1-(3-methyl-1H-indol-2-yl)-4-phenylcyclohexyl]-N-methylacetamide is sourced from PubChem (CID 158979433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).