N-(4-aminocyclohexyl)-3-[5-[C-(2-aminoethenyl)-N-methylcarbonimidoyl]-1-(cyclohexylmethyl)indol-3-yl]-3-(3-methylphenyl)propanamide

C35H47N5O — CID 142579439

IUPACN-(4-aminocyclohexyl)-3-[5-[C-(2-aminoethenyl)-N-methylcarbonimidoyl]-1-(cyclohexylmethyl)indol-3-yl]-3-(3-methylphenyl)propanamide
SMILESC/N=C(\C=CN)c1ccc2c(c1)c(C(CC(=O)NC1CCC(N)CC1)c1cccc(C)c1)cn2CC1CCCCC1
InChIInChI=1S/C35H47N5O/c1-24-7-6-10-26(19-24)30(21-35(41)39-29-14-12-28(37)13-15-29)32-23-40(22-25-8-4-3-5-9-25)34-16-11-27(20-31(32)34)33(38-2)17-18-36/h6-7,10-11,16-20,23,25,28-30H,3-5,8-9,12-15,21-22,36-37H2,1-2H3,(H,39,41)/b18-17?,38-33+
InChIKeyMYKIDBCHAZSKOM-SXVBACFUSA-N
MW553.80 g/mol
LogP6.33
Rot. Bonds9

About N-(4-aminocyclohexyl)-3-[5-[C-(2-aminoethenyl)-N-methylcarbonimidoyl]-1-(cyclohexylmethyl)indol-3-yl]-3-(3-methylphenyl)propanamide

N-(4-aminocyclohexyl)-3-[5-[C-(2-aminoethenyl)-N-methylcarbonimidoyl]-1-(cyclohexylmethyl)indol-3-yl]-3-(3-methylphenyl)propanamide (PubChem CID 142579439) has the molecular formula C35H47N5O and a molecular weight of 553.80 g/mol. Its IUPAC name is N-(4-aminocyclohexyl)-3-[5-[C-(2-aminoethenyl)-N-methylcarbonimidoyl]-1-(cyclohexylmethyl)indol-3-yl]-3-(3-methylphenyl)propanamide.

Molecular Properties

Compound NameN-(4-aminocyclohexyl)-3-[5-[C-(2-aminoethenyl)-N-methylcarbonimidoyl]-1-(cyclohexylmethyl)indol-3-yl]-3-(3-methylphenyl)propanamide
PubChem CID142579439
Molecular FormulaC35H47N5O
Molecular Weight553.80 g/mol
Exact Mass553.38
IUPAC NameN-(4-aminocyclohexyl)-3-[5-[C-(2-aminoethenyl)-N-methylcarbonimidoyl]-1-(cyclohexylmethyl)indol-3-yl]-3-(3-methylphenyl)propanamide
SMILESC/N=C(\C=CN)c1ccc2c(c1)c(C(CC(=O)NC1CCC(N)CC1)c1cccc(C)c1)cn2CC1CCCCC1
InChIInChI=1S/C35H47N5O/c1-24-7-6-10-26(19-24)30(21-35(41)39-29-14-12-28(37)13-15-29)32-23-40(22-25-8-4-3-5-9-25)34-16-11-27(20-31(32)34)33(38-2)17-18-36/h6-7,10-11,16-20,23,25,28-30H,3-5,8-9,12-15,21-22,36-37H2,1-2H3,(H,39,41)/b18-17?,38-33+
InChIKeyMYKIDBCHAZSKOM-SXVBACFUSA-N
XLogP6.33
TPSA98.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.80
LogP ≤ 56.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-(4-aminocyclohexyl)-3-[1-(cyclohexylmethyl)-5-pyridin-4-ylindol-3-yl]-3-(3-methylphenyl)propanamide;hydrochloride
CID 166691495
N-(4-aminocyclohexyl)-3-[5-cyano-1-(cyclohexylmethyl)indol-3-yl]-3-(3-methylphenyl)propanamide;hydrochloride
CID 162459873
N-cyclohexyl-3-[1-(cyclohexylmethyl)-5-methoxyindol-3-yl]-3-(3-methylphenyl)propanamide
CID 142579601
3-[1-(cyclohexylmethyl)-5-fluoroindol-3-yl]-3-(3-methylphenyl)-N-piperidin-4-ylpropanamide
CID 142579632
3-[1-(cyclohexylmethyl)indol-3-yl]-N-[4-[2-(hydroxyamino)-2-oxoethyl]cyclohexyl]-3-(3-methylphenyl)propanamide
CID 142579603
3-[5-bromo-1-(cyclohexylmethyl)indol-3-yl]-3-(3-methylphenyl)-N-piperidin-4-ylpropanamide;hydrochloride
CID 157211612
3-[1-(cyclopentylmethyl)indol-3-yl]-3-(3-methylphenyl)-N-piperidin-4-ylpropanamide
CID 142579389
4-[[3-[1-(cyclohexylmethyl)indol-3-yl]-3-(3-methylphenyl)propanoyl]amino]-N-hydroxycyclohexane-1-carboxamide;hydrochloride
CID 166691488
N-(4-aminocyclohexyl)-3-[1-(cyclohexylmethyl)indol-3-yl]-3-[3-(trifluoromethyl)phenyl]propanamide
CID 166691579
N-(4-aminocyclohexyl)-3-[1-(cyclohexylmethyl)indol-3-yl]-4-(3-methylphenyl)butanamide;hydrochloride
CID 162460029
1-(4-aminocyclohexyl)-4-[1-(cyclohexylmethyl)-5-methoxyindol-3-yl]-4-(3-methylphenyl)butan-2-one;hydrochloride
CID 161334455
5-(4-aminocyclohexyl)-1-[1-(cyclohexylmethyl)indol-3-yl]-1-(3-methylphenyl)pentan-3-one;hydrochloride
CID 158883705

Frequently Asked Questions

What is the IUPAC name of N-(4-aminocyclohexyl)-3-[5-[C-(2-aminoethenyl)-N-methylcarbonimidoyl]-1-(cyclohexylmethyl)indol-3-yl]-3-(3-methylphenyl)propanamide?
The IUPAC name of N-(4-aminocyclohexyl)-3-[5-[C-(2-aminoethenyl)-N-methylcarbonimidoyl]-1-(cyclohexylmethyl)indol-3-yl]-3-(3-methylphenyl)propanamide (CID 142579439) is N-(4-aminocyclohexyl)-3-[5-[C-(2-aminoethenyl)-N-methylcarbonimidoyl]-1-(cyclohexylmethyl)indol-3-yl]-3-(3-methylphenyl)propanamide.
What is the SMILES notation for N-(4-aminocyclohexyl)-3-[5-[C-(2-aminoethenyl)-N-methylcarbonimidoyl]-1-(cyclohexylmethyl)indol-3-yl]-3-(3-methylphenyl)propanamide?
The canonical SMILES for N-(4-aminocyclohexyl)-3-[5-[C-(2-aminoethenyl)-N-methylcarbonimidoyl]-1-(cyclohexylmethyl)indol-3-yl]-3-(3-methylphenyl)propanamide is C/N=C(\C=CN)c1ccc2c(c1)c(C(CC(=O)NC1CCC(N)CC1)c1cccc(C)c1)cn2CC1CCCCC1.
What is the InChIKey of N-(4-aminocyclohexyl)-3-[5-[C-(2-aminoethenyl)-N-methylcarbonimidoyl]-1-(cyclohexylmethyl)indol-3-yl]-3-(3-methylphenyl)propanamide?
The InChIKey is MYKIDBCHAZSKOM-SXVBACFUSA-N. The full InChI is InChI=1S/C35H47N5O/c1-24-7-6-10-26(19-24)30(21-35(41)39-29-14-12-28(37)13-15-29)32-23-40(22-25-8-4-3-5-9-25)34-16-11-27(20-31(32)34)33(38-2)17-18-36/h6-7,10-11,16-20,23,25,28-30H,3-5,8-9,12-15,21-22,36-37H2,1-2H3,(H,39,41)/b18-17?,38-33+.
What are the key properties of N-(4-aminocyclohexyl)-3-[5-[C-(2-aminoethenyl)-N-methylcarbonimidoyl]-1-(cyclohexylmethyl)indol-3-yl]-3-(3-methylphenyl)propanamide?
N-(4-aminocyclohexyl)-3-[5-[C-(2-aminoethenyl)-N-methylcarbonimidoyl]-1-(cyclohexylmethyl)indol-3-yl]-3-(3-methylphenyl)propanamide has a molecular weight of 553.80 g/mol, XLogP of 6.33, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminocyclohexyl)-3-[5-[C-(2-aminoethenyl)-N-methylcarbonimidoyl]-1-(cyclohexylmethyl)indol-3-yl]-3-(3-methylphenyl)propanamide is sourced from PubChem (CID 142579439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).