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

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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).