1-(2,3-dimethyl-3a,7a-dihydro-3H-indol-6-yl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea

C30H41FN4O — CID 91936716

IUPAC1-(2,3-dimethyl-3a,7a-dihydro-3H-indol-6-yl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea
SMILESCC1=NC2C=C(NC(=O)N[C@@H]3CCCC[C@H]3CN3CCC[C@@H](Cc4ccc(F)cc4)C3)C=CC2C1C
InChIInChI=1S/C30H41FN4O/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/h9-14,17,20,23-24,27-29H,3-8,15-16,18-19H2,1-2H3,(H2,33,34,36)/t20?,23-,24-,27?,28+,29?/m0/s1
InChIKeyRQDMJARGXCFCAW-GAEPSJKYSA-N
MW492.68 g/mol
LogP5.49
Rot. Bonds6

About 1-(2,3-dimethyl-3a,7a-dihydro-3H-indol-6-yl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea

1-(2,3-dimethyl-3a,7a-dihydro-3H-indol-6-yl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea (PubChem CID 91936716) has the molecular formula C30H41FN4O and a molecular weight of 492.68 g/mol. Its IUPAC name is 1-(2,3-dimethyl-3a,7a-dihydro-3H-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-3a,7a-dihydro-3H-indol-6-yl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea
PubChem CID91936716
Molecular FormulaC30H41FN4O
Molecular Weight492.68 g/mol
Exact Mass492.33
IUPAC Name1-(2,3-dimethyl-3a,7a-dihydro-3H-indol-6-yl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea
SMILESCC1=NC2C=C(NC(=O)N[C@@H]3CCCC[C@H]3CN3CCC[C@@H](Cc4ccc(F)cc4)C3)C=CC2C1C
InChIInChI=1S/C30H41FN4O/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/h9-14,17,20,23-24,27-29H,3-8,15-16,18-19H2,1-2H3,(H2,33,34,36)/t20?,23-,24-,27?,28+,29?/m0/s1
InChIKeyRQDMJARGXCFCAW-GAEPSJKYSA-N
XLogP5.49
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.68
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-(2,3-dimethyl-3a,7a-dihydro-3H-indol-6-yl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethyl-3a,7a-dihydro-3H-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-3a,7a-dihydro-3H-indol-6-yl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea (CID 91936716) is 1-(2,3-dimethyl-3a,7a-dihydro-3H-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-3a,7a-dihydro-3H-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-3a,7a-dihydro-3H-indol-6-yl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea is CC1=NC2C=C(NC(=O)N[C@@H]3CCCC[C@H]3CN3CCC[C@@H](Cc4ccc(F)cc4)C3)C=CC2C1C.
What is the InChIKey of 1-(2,3-dimethyl-3a,7a-dihydro-3H-indol-6-yl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea?
The InChIKey is RQDMJARGXCFCAW-GAEPSJKYSA-N. The full InChI is InChI=1S/C30H41FN4O/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/h9-14,17,20,23-24,27-29H,3-8,15-16,18-19H2,1-2H3,(H2,33,34,36)/t20?,23-,24-,27?,28+,29?/m0/s1.
What are the key properties of 1-(2,3-dimethyl-3a,7a-dihydro-3H-indol-6-yl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea?
1-(2,3-dimethyl-3a,7a-dihydro-3H-indol-6-yl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea has a molecular weight of 492.68 g/mol, XLogP of 5.49, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethyl-3a,7a-dihydro-3H-indol-6-yl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea is sourced from PubChem (CID 91936716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).