2-[4-(2-amino-2-cyclohexylacetyl)piperazine-1-carbonyl]-6-methoxy-1-methylindole-3-carbaldehyde

C24H32N4O4 — CID 146319013

IUPAC2-[4-(2-amino-2-cyclohexylacetyl)piperazine-1-carbonyl]-6-methoxy-1-methylindole-3-carbaldehyde
SMILESCOc1ccc2c(C=O)c(C(=O)N3CCN(C(=O)C(N)C4CCCCC4)CC3)n(C)c2c1
InChIInChI=1S/C24H32N4O4/c1-26-20-14-17(32-2)8-9-18(20)19(15-29)22(26)24(31)28-12-10-27(11-13-28)23(30)21(25)16-6-4-3-5-7-16/h8-9,14-16,21H,3-7,10-13,25H2,1-2H3
InChIKeyXZVUTIKYWVAJLK-UHFFFAOYSA-N
MW440.54 g/mol
LogP2.19
Rot. Bonds5

About 2-[4-(2-amino-2-cyclohexylacetyl)piperazine-1-carbonyl]-6-methoxy-1-methylindole-3-carbaldehyde

2-[4-(2-amino-2-cyclohexylacetyl)piperazine-1-carbonyl]-6-methoxy-1-methylindole-3-carbaldehyde (PubChem CID 146319013) has the molecular formula C24H32N4O4 and a molecular weight of 440.54 g/mol. Its IUPAC name is 2-[4-(2-amino-2-cyclohexylacetyl)piperazine-1-carbonyl]-6-methoxy-1-methylindole-3-carbaldehyde.

Molecular Properties

Compound Name2-[4-(2-amino-2-cyclohexylacetyl)piperazine-1-carbonyl]-6-methoxy-1-methylindole-3-carbaldehyde
PubChem CID146319013
Molecular FormulaC24H32N4O4
Molecular Weight440.54 g/mol
Exact Mass440.24
IUPAC Name2-[4-(2-amino-2-cyclohexylacetyl)piperazine-1-carbonyl]-6-methoxy-1-methylindole-3-carbaldehyde
SMILESCOc1ccc2c(C=O)c(C(=O)N3CCN(C(=O)C(N)C4CCCCC4)CC3)n(C)c2c1
InChIInChI=1S/C24H32N4O4/c1-26-20-14-17(32-2)8-9-18(20)19(15-29)22(26)24(31)28-12-10-27(11-13-28)23(30)21(25)16-6-4-3-5-7-16/h8-9,14-16,21H,3-7,10-13,25H2,1-2H3
InChIKeyXZVUTIKYWVAJLK-UHFFFAOYSA-N
XLogP2.19
TPSA97.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

methyl 3-formyl-6-methoxy-1-methylindole-2-carboxylate
CID 4777747
2-[4-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]piperazine-1-carbonyl]-6-methoxy-1-methylindole-3-carboxylic acid
CID 146318964
(2S)-N-[(1S)-1-cyclohexyl-2-[4-[6-methoxy-3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-1-methylindole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;hydrochloride
CID 153399509
[(2S)-1-[[(1S)-1-cyclohexyl-2-[4-(5,6-difluoro-3-formyl-1-methylindole-2-carbonyl)piperazin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl] N-methylcarbamate
CID 156632550
2-amino-1-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride
CID 120786223
tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[4-[3-[2-[2-(2-hydroxyethoxy)ethoxy]ethylcarbamoyl]-6-methoxy-1-methylindole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 155595807
9H-fluoren-9-ylmethyl N-[2-[2-[2-[[2-[4-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]piperazine-1-carbonyl]-6-methoxy-1-methylindole-3-carbonyl]amino]ethoxy]ethoxy]ethyl]carbamate;hydrochloride
CID 153399481
[1-(1-cyclohexylethyl)-6-methoxyindol-3-yl]-(4-ethylpiperazin-1-yl)methanone
CID 69491360
2-amino-1-[4-(3-methoxyphenyl)piperidin-1-yl]-2-(oxan-4-yl)ethanone
CID 120791142
6-methoxy-1-methyl-2-(trifluoromethyl)indole-3-carbaldehyde
CID 84636449
[1-cyclohexyl-2-[(2S)-4-(6-methoxy-1-methylindole-2-carbonyl)-2-methylpiperazin-1-yl]-2-oxoethyl] carbamate
CID 146318948
2-amino-1-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride
CID 120790303

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-amino-2-cyclohexylacetyl)piperazine-1-carbonyl]-6-methoxy-1-methylindole-3-carbaldehyde?
The IUPAC name of 2-[4-(2-amino-2-cyclohexylacetyl)piperazine-1-carbonyl]-6-methoxy-1-methylindole-3-carbaldehyde (CID 146319013) is 2-[4-(2-amino-2-cyclohexylacetyl)piperazine-1-carbonyl]-6-methoxy-1-methylindole-3-carbaldehyde.
What is the SMILES notation for 2-[4-(2-amino-2-cyclohexylacetyl)piperazine-1-carbonyl]-6-methoxy-1-methylindole-3-carbaldehyde?
The canonical SMILES for 2-[4-(2-amino-2-cyclohexylacetyl)piperazine-1-carbonyl]-6-methoxy-1-methylindole-3-carbaldehyde is COc1ccc2c(C=O)c(C(=O)N3CCN(C(=O)C(N)C4CCCCC4)CC3)n(C)c2c1.
What is the InChIKey of 2-[4-(2-amino-2-cyclohexylacetyl)piperazine-1-carbonyl]-6-methoxy-1-methylindole-3-carbaldehyde?
The InChIKey is XZVUTIKYWVAJLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O4/c1-26-20-14-17(32-2)8-9-18(20)19(15-29)22(26)24(31)28-12-10-27(11-13-28)23(30)21(25)16-6-4-3-5-7-16/h8-9,14-16,21H,3-7,10-13,25H2,1-2H3.
What are the key properties of 2-[4-(2-amino-2-cyclohexylacetyl)piperazine-1-carbonyl]-6-methoxy-1-methylindole-3-carbaldehyde?
2-[4-(2-amino-2-cyclohexylacetyl)piperazine-1-carbonyl]-6-methoxy-1-methylindole-3-carbaldehyde has a molecular weight of 440.54 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-amino-2-cyclohexylacetyl)piperazine-1-carbonyl]-6-methoxy-1-methylindole-3-carbaldehyde is sourced from PubChem (CID 146319013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).