5-[[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]-1H-indole

C28H34ClN7 — CID 59772537

IUPAC5-[[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]-1H-indole
SMILESCC[C@H]1CN(c2ncc(-c3ncc[nH]3)cc2Cl)CCN1C1CCN(Cc2ccc3[nH]ccc3c2)CC1
InChIInChI=1S/C28H34ClN7/c1-2-23-19-35(28-25(29)16-22(17-33-28)27-31-9-10-32-27)13-14-36(23)24-6-11-34(12-7-24)18-20-3-4-26-21(15-20)5-8-30-26/h3-5,8-10,15-17,23-24,30H,2,6-7,11-14,18-19H2,1H3,(H,31,32)/t23-/m0/s1
InChIKeyYZWSPGLFEJCUSB-QHCPKHFHSA-N
MW504.08 g/mol
LogP5.17
Rot. Bonds6

About 5-[[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]-1H-indole

5-[[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]-1H-indole (PubChem CID 59772537) has the molecular formula C28H34ClN7 and a molecular weight of 504.08 g/mol. Its IUPAC name is 5-[[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]-1H-indole.

Molecular Properties

Compound Name5-[[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]-1H-indole
PubChem CID59772537
Molecular FormulaC28H34ClN7
Molecular Weight504.08 g/mol
Exact Mass503.26
IUPAC Name5-[[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]-1H-indole
SMILESCC[C@H]1CN(c2ncc(-c3ncc[nH]3)cc2Cl)CCN1C1CCN(Cc2ccc3[nH]ccc3c2)CC1
InChIInChI=1S/C28H34ClN7/c1-2-23-19-35(28-25(29)16-22(17-33-28)27-31-9-10-32-27)13-14-36(23)24-6-11-34(12-7-24)18-20-3-4-26-21(15-20)5-8-30-26/h3-5,8-10,15-17,23-24,30H,2,6-7,11-14,18-19H2,1H3,(H,31,32)/t23-/m0/s1
InChIKeyYZWSPGLFEJCUSB-QHCPKHFHSA-N
XLogP5.17
TPSA67.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.08
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]-1H-indole with MolForge

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Launch Full Analysis

Related Compounds

4-[[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]benzamide
CID 59772627
tert-butyl N-[2-[4-[[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]phenyl]propan-2-ylsulfamoyl]carbamate
CID 70850357
2-[(3S)-3-ethyl-4-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-5-(1H-imidazol-2-yl)-3-methylpyrazine
CID 11997338
[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-pyrrol-1-ylphenyl)methanone
CID 11854448
[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-[4-(2,5-dimethylpyrrol-1-yl)phenyl]methanone
CID 59772552
methyl (2S)-2-(4-bromophenyl)-2-[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]acetate
CID 59772583
N-[5-chloro-6-[(3S)-3-ethyl-4-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]methanesulfonamide
CID 11853954
N-[3-[5-chloro-2-[1-[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]ethyl]phenyl]-2-pyridinyl]formamide
CID 143279091
3-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 135407951
(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethyl-1-[1-[4-[3-methyl-3-(sulfamoylamino)but-1-ynyl]benzoyl]piperidin-4-yl]piperazine
CID 59772545
5-chloro-2-[[4-[(2S)-4-[3-chloro-5-(4,5-dihydro-1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]benzonitrile
CID 11853669
3-[5-chloro-6-[4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-4H-1,2,4-oxadiazol-5-one
CID 143279080

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]-1H-indole?
The IUPAC name of 5-[[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]-1H-indole (CID 59772537) is 5-[[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]-1H-indole.
What is the SMILES notation for 5-[[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]-1H-indole?
The canonical SMILES for 5-[[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]-1H-indole is CC[C@H]1CN(c2ncc(-c3ncc[nH]3)cc2Cl)CCN1C1CCN(Cc2ccc3[nH]ccc3c2)CC1.
What is the InChIKey of 5-[[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]-1H-indole?
The InChIKey is YZWSPGLFEJCUSB-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H34ClN7/c1-2-23-19-35(28-25(29)16-22(17-33-28)27-31-9-10-32-27)13-14-36(23)24-6-11-34(12-7-24)18-20-3-4-26-21(15-20)5-8-30-26/h3-5,8-10,15-17,23-24,30H,2,6-7,11-14,18-19H2,1H3,(H,31,32)/t23-/m0/s1.
What are the key properties of 5-[[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]-1H-indole?
5-[[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]-1H-indole has a molecular weight of 504.08 g/mol, XLogP of 5.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]-1H-indole is sourced from PubChem (CID 59772537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).