1-[[1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)piperidin-3-yl]methyl]-3-(4-methylphenyl)urea;hydrochloride

C23H35ClN4O2 — CID 119310819

IUPAC1-[[1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)piperidin-3-yl]methyl]-3-(4-methylphenyl)urea;hydrochloride
SMILESCc1ccc(NC(=O)NCC2CCCN(C(=O)C3CC4CCCCC4N3)C2)cc1.Cl
InChIInChI=1S/C23H34N4O2.ClH/c1-16-8-10-19(11-9-16)25-23(29)24-14-17-5-4-12-27(15-17)22(28)21-13-18-6-2-3-7-20(18)26-21;/h8-11,17-18,20-21,26H,2-7,12-15H2,1H3,(H2,24,25,29);1H
InChIKeyFOELRHSIIRIUJA-UHFFFAOYSA-N
MW435.01 g/mol
LogP3.70
Rot. Bonds4

About 1-[[1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)piperidin-3-yl]methyl]-3-(4-methylphenyl)urea;hydrochloride

1-[[1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)piperidin-3-yl]methyl]-3-(4-methylphenyl)urea;hydrochloride (PubChem CID 119310819) has the molecular formula C23H35ClN4O2 and a molecular weight of 435.01 g/mol. Its IUPAC name is 1-[[1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)piperidin-3-yl]methyl]-3-(4-methylphenyl)urea;hydrochloride.

Molecular Properties

Compound Name1-[[1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)piperidin-3-yl]methyl]-3-(4-methylphenyl)urea;hydrochloride
PubChem CID119310819
Molecular FormulaC23H35ClN4O2
Molecular Weight435.01 g/mol
Exact Mass434.24
IUPAC Name1-[[1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)piperidin-3-yl]methyl]-3-(4-methylphenyl)urea;hydrochloride
SMILESCc1ccc(NC(=O)NCC2CCCN(C(=O)C3CC4CCCCC4N3)C2)cc1.Cl
InChIInChI=1S/C23H34N4O2.ClH/c1-16-8-10-19(11-9-16)25-23(29)24-14-17-5-4-12-27(15-17)22(28)21-13-18-6-2-3-7-20(18)26-21;/h8-11,17-18,20-21,26H,2-7,12-15H2,1H3,(H2,24,25,29);1H
InChIKeyFOELRHSIIRIUJA-UHFFFAOYSA-N
XLogP3.70
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.01
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-[[1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)piperidin-3-yl]methyl]-3-(4-methylphenyl)urea;hydrochloride with MolForge

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Related Compounds

1-(4-methylphenyl)-3-[[1-(piperidine-4-carbonyl)piperidin-3-yl]methyl]urea
CID 119310828
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(3-ethylpiperidin-1-yl)methanone
CID 43584539
1-[[1-(4-methoxypiperidine-4-carbonyl)piperidin-3-yl]methyl]-3-(4-methylphenyl)urea;hydrochloride
CID 119761762
1-[1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)pyrrolidin-3-yl]-3-(4-fluorophenyl)urea
CID 119310451
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-(4-methylpyrazol-1-yl)piperidin-1-yl]methanone;dihydrochloride
CID 119881453
1-(4-methylphenyl)-3-[[(3R)-1-[4-(trifluoromethyl)benzoyl]piperidin-3-yl]methyl]urea
CID 52513508
1-(4-methylphenyl)-3-[[(3S)-1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]methyl]urea
CID 52523350
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]methanone;dihydrochloride
CID 119880839
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methanone;hydrochloride
CID 119326399
4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-N-(3-methylphenyl)piperazine-1-carboxamide;hydrochloride
CID 119313008
1-(4-methylphenyl)-3-[[1-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]piperidin-3-yl]methyl]urea
CID 86888037
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-[[(4-methylphenyl)carbamoylamino]methyl]piperidine-1-carboxamide
CID 166183005

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)piperidin-3-yl]methyl]-3-(4-methylphenyl)urea;hydrochloride?
The IUPAC name of 1-[[1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)piperidin-3-yl]methyl]-3-(4-methylphenyl)urea;hydrochloride (CID 119310819) is 1-[[1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)piperidin-3-yl]methyl]-3-(4-methylphenyl)urea;hydrochloride.
What is the SMILES notation for 1-[[1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)piperidin-3-yl]methyl]-3-(4-methylphenyl)urea;hydrochloride?
The canonical SMILES for 1-[[1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)piperidin-3-yl]methyl]-3-(4-methylphenyl)urea;hydrochloride is Cc1ccc(NC(=O)NCC2CCCN(C(=O)C3CC4CCCCC4N3)C2)cc1.Cl.
What is the InChIKey of 1-[[1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)piperidin-3-yl]methyl]-3-(4-methylphenyl)urea;hydrochloride?
The InChIKey is FOELRHSIIRIUJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O2.ClH/c1-16-8-10-19(11-9-16)25-23(29)24-14-17-5-4-12-27(15-17)22(28)21-13-18-6-2-3-7-20(18)26-21;/h8-11,17-18,20-21,26H,2-7,12-15H2,1H3,(H2,24,25,29);1H.
What are the key properties of 1-[[1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)piperidin-3-yl]methyl]-3-(4-methylphenyl)urea;hydrochloride?
1-[[1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)piperidin-3-yl]methyl]-3-(4-methylphenyl)urea;hydrochloride has a molecular weight of 435.01 g/mol, XLogP of 3.70, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)piperidin-3-yl]methyl]-3-(4-methylphenyl)urea;hydrochloride is sourced from PubChem (CID 119310819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).