methyl 2-[3-[4-[(1-propan-2-ylpiperidin-4-yl)amino]piperidin-1-yl]phenyl]-1H-indole-5-carboxylate

C29H38N4O2 — CID 140939053

IUPACmethyl 2-[3-[4-[(1-propan-2-ylpiperidin-4-yl)amino]piperidin-1-yl]phenyl]-1H-indole-5-carboxylate
SMILESCOC(=O)c1ccc2[nH]c(-c3cccc(N4CCC(NC5CCN(C(C)C)CC5)CC4)c3)cc2c1
InChIInChI=1S/C29H38N4O2/c1-20(2)32-13-9-24(10-14-32)30-25-11-15-33(16-12-25)26-6-4-5-21(18-26)28-19-23-17-22(29(34)35-3)7-8-27(23)31-28/h4-8,17-20,24-25,30-31H,9-16H2,1-3H3
InChIKeyBUTUNFOWWFFMQQ-UHFFFAOYSA-N
MW474.65 g/mol
LogP5.05
Rot. Bonds6

About methyl 2-[3-[4-[(1-propan-2-ylpiperidin-4-yl)amino]piperidin-1-yl]phenyl]-1H-indole-5-carboxylate

methyl 2-[3-[4-[(1-propan-2-ylpiperidin-4-yl)amino]piperidin-1-yl]phenyl]-1H-indole-5-carboxylate (PubChem CID 140939053) has the molecular formula C29H38N4O2 and a molecular weight of 474.65 g/mol. Its IUPAC name is methyl 2-[3-[4-[(1-propan-2-ylpiperidin-4-yl)amino]piperidin-1-yl]phenyl]-1H-indole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-[4-[(1-propan-2-ylpiperidin-4-yl)amino]piperidin-1-yl]phenyl]-1H-indole-5-carboxylate
PubChem CID140939053
Molecular FormulaC29H38N4O2
Molecular Weight474.65 g/mol
Exact Mass474.30
IUPAC Namemethyl 2-[3-[4-[(1-propan-2-ylpiperidin-4-yl)amino]piperidin-1-yl]phenyl]-1H-indole-5-carboxylate
SMILESCOC(=O)c1ccc2[nH]c(-c3cccc(N4CCC(NC5CCN(C(C)C)CC5)CC4)c3)cc2c1
InChIInChI=1S/C29H38N4O2/c1-20(2)32-13-9-24(10-14-32)30-25-11-15-33(16-12-25)26-6-4-5-21(18-26)28-19-23-17-22(29(34)35-3)7-8-27(23)31-28/h4-8,17-20,24-25,30-31H,9-16H2,1-3H3
InChIKeyBUTUNFOWWFFMQQ-UHFFFAOYSA-N
XLogP5.05
TPSA60.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.65
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 2-[3-[4-[(1-propan-2-ylpiperidin-4-yl)amino]piperidin-1-yl]phenyl]-1H-indole-5-carboxylate with MolForge

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Related Compounds

N-[1-[3-(5-fluoro-1H-indol-2-yl)phenyl]piperidin-4-yl]-4-propan-2-ylpiperazin-1-amine
CID 149188584
N-[1-[3-(5-fluoro-1H-indol-2-yl)phenyl]piperidin-4-yl]-1-methylpiperidin-4-amine
CID 140939169
tert-butyl N-[1-[3-(5-methoxy-1H-indol-2-yl)phenyl]piperidin-4-yl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]carbamate
CID 140939033
N-[1-[3-(1H-indol-2-yl)phenyl]piperidin-4-yl]-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine
CID 140939087
1-[3-(5,6-difluoro-1H-indol-2-yl)phenyl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-4-amine
CID 140939166
tert-butyl N-[1-[3-[5-(pentafluoro-λ6-sulfanyl)-1H-indol-2-yl]phenyl]piperidin-4-yl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]carbamate
CID 140939084
methyl 2-(4-aminophenyl)-1H-indole-5-carboxylate
CID 69224754
2-[2-methyl-5-[4-[(1-propan-2-ylpiperidin-4-yl)amino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile
CID 140939093
N-[1-[3-(5-fluoro-1H-indol-2-yl)-4-methylphenyl]piperidin-4-yl]-1-methylpiperidin-4-amine;1-[3-(5-fluoro-1H-indol-2-yl)phenyl]-N-(1-propan-2-ylpiperidin-4-yl)piperidin-4-amine;2-[2-methyl-5-[4-[2-(4-propan-2-ylpiperazin-1-yl)ethylamino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile;2-[3-[4-[(1-propan-2-ylpiperidin-4-yl)amino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile
CID 165045133
methyl 3-(1H-indol-2-yl)benzoate
CID 44577790
N-[2-(4-butan-2-ylpiperazin-1-yl)ethyl]-1-[3-(1H-indol-2-yl)phenyl]piperidin-4-amine
CID 140939133
methyl 4-(4-propan-2-ylpiperazin-1-yl)benzoate
CID 69129778

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[4-[(1-propan-2-ylpiperidin-4-yl)amino]piperidin-1-yl]phenyl]-1H-indole-5-carboxylate?
The IUPAC name of methyl 2-[3-[4-[(1-propan-2-ylpiperidin-4-yl)amino]piperidin-1-yl]phenyl]-1H-indole-5-carboxylate (CID 140939053) is methyl 2-[3-[4-[(1-propan-2-ylpiperidin-4-yl)amino]piperidin-1-yl]phenyl]-1H-indole-5-carboxylate.
What is the SMILES notation for methyl 2-[3-[4-[(1-propan-2-ylpiperidin-4-yl)amino]piperidin-1-yl]phenyl]-1H-indole-5-carboxylate?
The canonical SMILES for methyl 2-[3-[4-[(1-propan-2-ylpiperidin-4-yl)amino]piperidin-1-yl]phenyl]-1H-indole-5-carboxylate is COC(=O)c1ccc2[nH]c(-c3cccc(N4CCC(NC5CCN(C(C)C)CC5)CC4)c3)cc2c1.
What is the InChIKey of methyl 2-[3-[4-[(1-propan-2-ylpiperidin-4-yl)amino]piperidin-1-yl]phenyl]-1H-indole-5-carboxylate?
The InChIKey is BUTUNFOWWFFMQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O2/c1-20(2)32-13-9-24(10-14-32)30-25-11-15-33(16-12-25)26-6-4-5-21(18-26)28-19-23-17-22(29(34)35-3)7-8-27(23)31-28/h4-8,17-20,24-25,30-31H,9-16H2,1-3H3.
What are the key properties of methyl 2-[3-[4-[(1-propan-2-ylpiperidin-4-yl)amino]piperidin-1-yl]phenyl]-1H-indole-5-carboxylate?
methyl 2-[3-[4-[(1-propan-2-ylpiperidin-4-yl)amino]piperidin-1-yl]phenyl]-1H-indole-5-carboxylate has a molecular weight of 474.65 g/mol, XLogP of 5.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[4-[(1-propan-2-ylpiperidin-4-yl)amino]piperidin-1-yl]phenyl]-1H-indole-5-carboxylate is sourced from PubChem (CID 140939053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).