1-(2,3-dimethyl-1H-indol-6-yl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea

C30H39FN4O — CID 11477384

IUPAC1-(2,3-dimethyl-1H-indol-6-yl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea
SMILESCc1[nH]c2cc(NC(=O)N[C@@H]3CCCC[C@H]3CN3CCC[C@@H](Cc4ccc(F)cc4)C3)ccc2c1C
InChIInChI=1S/C30H39FN4O/c1-20-21(2)32-29-17-26(13-14-27(20)29)33-30(36)34-28-8-4-3-7-24(28)19-35-15-5-6-23(18-35)16-22-9-11-25(31)12-10-22/h9-14,17,23-24,28,32H,3-8,15-16,18-19H2,1-2H3,(H2,33,34,36)/t23-,24-,28+/m0/s1
InChIKeyQJHXQMJXEVMHTH-IBGGVINMSA-N
MW490.67 g/mol
LogP6.56
Rot. Bonds6

About 1-(2,3-dimethyl-1H-indol-6-yl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea

1-(2,3-dimethyl-1H-indol-6-yl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea (PubChem CID 11477384) has the molecular formula C30H39FN4O and a molecular weight of 490.67 g/mol. Its IUPAC name is 1-(2,3-dimethyl-1H-indol-6-yl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea.

Molecular Properties

Compound Name1-(2,3-dimethyl-1H-indol-6-yl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea
PubChem CID11477384
Molecular FormulaC30H39FN4O
Molecular Weight490.67 g/mol
Exact Mass490.31
IUPAC Name1-(2,3-dimethyl-1H-indol-6-yl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea
SMILESCc1[nH]c2cc(NC(=O)N[C@@H]3CCCC[C@H]3CN3CCC[C@@H](Cc4ccc(F)cc4)C3)ccc2c1C
InChIInChI=1S/C30H39FN4O/c1-20-21(2)32-29-17-26(13-14-27(20)29)33-30(36)34-28-8-4-3-7-24(28)19-35-15-5-6-23(18-35)16-22-9-11-25(31)12-10-22/h9-14,17,23-24,28,32H,3-8,15-16,18-19H2,1-2H3,(H2,33,34,36)/t23-,24-,28+/m0/s1
InChIKeyQJHXQMJXEVMHTH-IBGGVINMSA-N
XLogP6.56
TPSA60.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.67
LogP ≤ 56.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethyl-1H-indol-6-yl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea?
The IUPAC name of 1-(2,3-dimethyl-1H-indol-6-yl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea (CID 11477384) is 1-(2,3-dimethyl-1H-indol-6-yl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea.
What is the SMILES notation for 1-(2,3-dimethyl-1H-indol-6-yl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea?
The canonical SMILES for 1-(2,3-dimethyl-1H-indol-6-yl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea is Cc1[nH]c2cc(NC(=O)N[C@@H]3CCCC[C@H]3CN3CCC[C@@H](Cc4ccc(F)cc4)C3)ccc2c1C.
What is the InChIKey of 1-(2,3-dimethyl-1H-indol-6-yl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea?
The InChIKey is QJHXQMJXEVMHTH-IBGGVINMSA-N. The full InChI is InChI=1S/C30H39FN4O/c1-20-21(2)32-29-17-26(13-14-27(20)29)33-30(36)34-28-8-4-3-7-24(28)19-35-15-5-6-23(18-35)16-22-9-11-25(31)12-10-22/h9-14,17,23-24,28,32H,3-8,15-16,18-19H2,1-2H3,(H2,33,34,36)/t23-,24-,28+/m0/s1.
What are the key properties of 1-(2,3-dimethyl-1H-indol-6-yl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea?
1-(2,3-dimethyl-1H-indol-6-yl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea has a molecular weight of 490.67 g/mol, XLogP of 6.56, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethyl-1H-indol-6-yl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea is sourced from PubChem (CID 11477384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).