1-[[1-[(3-fluorophenyl)methyl]indol-2-yl]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]piperidine-4-carboxamide

C29H38FN5O — CID 50807561

IUPAC1-[[1-[(3-fluorophenyl)methyl]indol-2-yl]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]piperidine-4-carboxamide
SMILESCN1CCN(CCNC(=O)C2CCN(Cc3cc4ccccc4n3Cc3cccc(F)c3)CC2)CC1
InChIInChI=1S/C29H38FN5O/c1-32-15-17-33(18-16-32)14-11-31-29(36)24-9-12-34(13-10-24)22-27-20-25-6-2-3-8-28(25)35(27)21-23-5-4-7-26(30)19-23/h2-8,19-20,24H,9-18,21-22H2,1H3,(H,31,36)
InChIKeyCBMMMZIAIOQLTC-UHFFFAOYSA-N
MW491.66 g/mol
LogP3.40
Rot. Bonds8

About 1-[[1-[(3-fluorophenyl)methyl]indol-2-yl]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]piperidine-4-carboxamide

1-[[1-[(3-fluorophenyl)methyl]indol-2-yl]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]piperidine-4-carboxamide (PubChem CID 50807561) has the molecular formula C29H38FN5O and a molecular weight of 491.66 g/mol. Its IUPAC name is 1-[[1-[(3-fluorophenyl)methyl]indol-2-yl]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[[1-[(3-fluorophenyl)methyl]indol-2-yl]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]piperidine-4-carboxamide
PubChem CID50807561
Molecular FormulaC29H38FN5O
Molecular Weight491.66 g/mol
Exact Mass491.31
IUPAC Name1-[[1-[(3-fluorophenyl)methyl]indol-2-yl]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]piperidine-4-carboxamide
SMILESCN1CCN(CCNC(=O)C2CCN(Cc3cc4ccccc4n3Cc3cccc(F)c3)CC2)CC1
InChIInChI=1S/C29H38FN5O/c1-32-15-17-33(18-16-32)14-11-31-29(36)24-9-12-34(13-10-24)22-27-20-25-6-2-3-8-28(25)35(27)21-23-5-4-7-26(30)19-23/h2-8,19-20,24H,9-18,21-22H2,1H3,(H,31,36)
InChIKeyCBMMMZIAIOQLTC-UHFFFAOYSA-N
XLogP3.40
TPSA43.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.66
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[1-[(3-fluorophenyl)methyl]indol-2-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide
CID 50807560
N-[2-(azepan-1-yl)ethyl]-1-[(1-benzylindol-2-yl)methyl]piperidine-4-carboxamide
CID 50807588
1-[[1-[(3-fluorophenyl)methyl]indol-2-yl]methyl]-N-[(3-methylphenyl)methyl]piperidine-4-carboxamide
CID 50807728
1-[[1-[(3-methylphenyl)methyl]indol-2-yl]methyl]-N-(3-piperidin-1-ylpropyl)piperidine-4-carboxamide
CID 50807695
N-butyl-1-[[1-[(3-methylphenyl)methyl]indol-2-yl]methyl]piperidine-4-carboxamide
CID 50807674
N-(2,4-dimethylphenyl)-1-[[1-[(3-fluorophenyl)methyl]indol-2-yl]methyl]piperidine-4-carboxamide
CID 50807608
N-benzyl-1-[[1-[(4-methylphenyl)methyl]indol-2-yl]methyl]piperidine-4-carboxamide
CID 22585883
N-[(3-chlorophenyl)methyl]-1-[[1-[(3-methylphenyl)methyl]indol-2-yl]methyl]piperidine-4-carboxamide
CID 50807625
N-[3-(4-ethylpiperazin-1-yl)propyl]-1-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidine-4-carboxamide
CID 20886844
N-[(2-fluorophenyl)methyl]-1-[[1-[(4-methylphenyl)methyl]indol-2-yl]methyl]piperidine-4-carboxamide
CID 22585914
N-[(4-fluorophenyl)methyl]-1-[[1-[(2-methylphenyl)methyl]indol-2-yl]methyl]piperidine-4-carboxamide
CID 50807882
N-[[4-(dimethylamino)phenyl]methyl]-1-[[1-[(3-methylphenyl)methyl]indol-2-yl]methyl]piperidine-4-carboxamide
CID 50807745

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(3-fluorophenyl)methyl]indol-2-yl]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]piperidine-4-carboxamide?
The IUPAC name of 1-[[1-[(3-fluorophenyl)methyl]indol-2-yl]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]piperidine-4-carboxamide (CID 50807561) is 1-[[1-[(3-fluorophenyl)methyl]indol-2-yl]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[[1-[(3-fluorophenyl)methyl]indol-2-yl]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[[1-[(3-fluorophenyl)methyl]indol-2-yl]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]piperidine-4-carboxamide is CN1CCN(CCNC(=O)C2CCN(Cc3cc4ccccc4n3Cc3cccc(F)c3)CC2)CC1.
What is the InChIKey of 1-[[1-[(3-fluorophenyl)methyl]indol-2-yl]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]piperidine-4-carboxamide?
The InChIKey is CBMMMZIAIOQLTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38FN5O/c1-32-15-17-33(18-16-32)14-11-31-29(36)24-9-12-34(13-10-24)22-27-20-25-6-2-3-8-28(25)35(27)21-23-5-4-7-26(30)19-23/h2-8,19-20,24H,9-18,21-22H2,1H3,(H,31,36).
What are the key properties of 1-[[1-[(3-fluorophenyl)methyl]indol-2-yl]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]piperidine-4-carboxamide?
1-[[1-[(3-fluorophenyl)methyl]indol-2-yl]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]piperidine-4-carboxamide has a molecular weight of 491.66 g/mol, XLogP of 3.40, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[(3-fluorophenyl)methyl]indol-2-yl]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 50807561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).