4-chloro-1-(oxetan-3-yl)-N-[[1-(4-phenylpiperazin-1-yl)cyclohexyl]methyl]indole-3-carboxamide

C29H35ClN4O2 — CID 121393311

IUPAC4-chloro-1-(oxetan-3-yl)-N-[[1-(4-phenylpiperazin-1-yl)cyclohexyl]methyl]indole-3-carboxamide
SMILESO=C(NCC1(N2CCN(c3ccccc3)CC2)CCCCC1)c1cn(C2COC2)c2cccc(Cl)c12
InChIInChI=1S/C29H35ClN4O2/c30-25-10-7-11-26-27(25)24(18-34(26)23-19-36-20-23)28(35)31-21-29(12-5-2-6-13-29)33-16-14-32(15-17-33)22-8-3-1-4-9-22/h1,3-4,7-11,18,23H,2,5-6,12-17,19-21H2,(H,31,35)
InChIKeyKKPOCOYQCAEGHU-UHFFFAOYSA-N
MW507.08 g/mol
LogP5.12
Rot. Bonds6

About 4-chloro-1-(oxetan-3-yl)-N-[[1-(4-phenylpiperazin-1-yl)cyclohexyl]methyl]indole-3-carboxamide

4-chloro-1-(oxetan-3-yl)-N-[[1-(4-phenylpiperazin-1-yl)cyclohexyl]methyl]indole-3-carboxamide (PubChem CID 121393311) has the molecular formula C29H35ClN4O2 and a molecular weight of 507.08 g/mol. Its IUPAC name is 4-chloro-1-(oxetan-3-yl)-N-[[1-(4-phenylpiperazin-1-yl)cyclohexyl]methyl]indole-3-carboxamide.

Molecular Properties

Compound Name4-chloro-1-(oxetan-3-yl)-N-[[1-(4-phenylpiperazin-1-yl)cyclohexyl]methyl]indole-3-carboxamide
PubChem CID121393311
Molecular FormulaC29H35ClN4O2
Molecular Weight507.08 g/mol
Exact Mass506.24
IUPAC Name4-chloro-1-(oxetan-3-yl)-N-[[1-(4-phenylpiperazin-1-yl)cyclohexyl]methyl]indole-3-carboxamide
SMILESO=C(NCC1(N2CCN(c3ccccc3)CC2)CCCCC1)c1cn(C2COC2)c2cccc(Cl)c12
InChIInChI=1S/C29H35ClN4O2/c30-25-10-7-11-26-27(25)24(18-34(26)23-19-36-20-23)28(35)31-21-29(12-5-2-6-13-29)33-16-14-32(15-17-33)22-8-3-1-4-9-22/h1,3-4,7-11,18,23H,2,5-6,12-17,19-21H2,(H,31,35)
InChIKeyKKPOCOYQCAEGHU-UHFFFAOYSA-N
XLogP5.12
TPSA49.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.08
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(oxetan-3-yl)-N-[[1-(4-phenylpiperazin-1-yl)cyclohexyl]methyl]indole-3-carboxamide?
The IUPAC name of 4-chloro-1-(oxetan-3-yl)-N-[[1-(4-phenylpiperazin-1-yl)cyclohexyl]methyl]indole-3-carboxamide (CID 121393311) is 4-chloro-1-(oxetan-3-yl)-N-[[1-(4-phenylpiperazin-1-yl)cyclohexyl]methyl]indole-3-carboxamide.
What is the SMILES notation for 4-chloro-1-(oxetan-3-yl)-N-[[1-(4-phenylpiperazin-1-yl)cyclohexyl]methyl]indole-3-carboxamide?
The canonical SMILES for 4-chloro-1-(oxetan-3-yl)-N-[[1-(4-phenylpiperazin-1-yl)cyclohexyl]methyl]indole-3-carboxamide is O=C(NCC1(N2CCN(c3ccccc3)CC2)CCCCC1)c1cn(C2COC2)c2cccc(Cl)c12.
What is the InChIKey of 4-chloro-1-(oxetan-3-yl)-N-[[1-(4-phenylpiperazin-1-yl)cyclohexyl]methyl]indole-3-carboxamide?
The InChIKey is KKPOCOYQCAEGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClN4O2/c30-25-10-7-11-26-27(25)24(18-34(26)23-19-36-20-23)28(35)31-21-29(12-5-2-6-13-29)33-16-14-32(15-17-33)22-8-3-1-4-9-22/h1,3-4,7-11,18,23H,2,5-6,12-17,19-21H2,(H,31,35).
What are the key properties of 4-chloro-1-(oxetan-3-yl)-N-[[1-(4-phenylpiperazin-1-yl)cyclohexyl]methyl]indole-3-carboxamide?
4-chloro-1-(oxetan-3-yl)-N-[[1-(4-phenylpiperazin-1-yl)cyclohexyl]methyl]indole-3-carboxamide has a molecular weight of 507.08 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(oxetan-3-yl)-N-[[1-(4-phenylpiperazin-1-yl)cyclohexyl]methyl]indole-3-carboxamide is sourced from PubChem (CID 121393311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).