2-[2-[3-(7-chloro-1H-indol-4-yl)-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]pyrimidin-5-yl]propan-2-ol

C31H33ClN6O — CID 137353323

IUPAC2-[2-[3-(7-chloro-1H-indol-4-yl)-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]pyrimidin-5-yl]propan-2-ol
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1ccc(Cl)c3[nH]ccc13)CN(c1ncc(C(C)(C)O)cn1)CC2
InChIInChI=1S/C31H33ClN6O/c1-5-19-8-7-9-20(6-2)28(19)38-29(23-10-11-25(32)27-22(23)12-14-33-27)24-18-37(15-13-26(24)36-38)30-34-16-21(17-35-30)31(3,4)39/h7-12,14,16-17,33,39H,5-6,13,15,18H2,1-4H3
InChIKeyWEZXJTVYQUFOAR-UHFFFAOYSA-N
MW541.10 g/mol
LogP6.38
Rot. Bonds6

About 2-[2-[3-(7-chloro-1H-indol-4-yl)-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]pyrimidin-5-yl]propan-2-ol

2-[2-[3-(7-chloro-1H-indol-4-yl)-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]pyrimidin-5-yl]propan-2-ol (PubChem CID 137353323) has the molecular formula C31H33ClN6O and a molecular weight of 541.10 g/mol. Its IUPAC name is 2-[2-[3-(7-chloro-1H-indol-4-yl)-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]pyrimidin-5-yl]propan-2-ol.

Molecular Properties

Compound Name2-[2-[3-(7-chloro-1H-indol-4-yl)-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]pyrimidin-5-yl]propan-2-ol
PubChem CID137353323
Molecular FormulaC31H33ClN6O
Molecular Weight541.10 g/mol
Exact Mass540.24
IUPAC Name2-[2-[3-(7-chloro-1H-indol-4-yl)-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]pyrimidin-5-yl]propan-2-ol
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1ccc(Cl)c3[nH]ccc13)CN(c1ncc(C(C)(C)O)cn1)CC2
InChIInChI=1S/C31H33ClN6O/c1-5-19-8-7-9-20(6-2)28(19)38-29(23-10-11-25(32)27-22(23)12-14-33-27)24-18-37(15-13-26(24)36-38)30-34-16-21(17-35-30)31(3,4)39/h7-12,14,16-17,33,39H,5-6,13,15,18H2,1-4H3
InChIKeyWEZXJTVYQUFOAR-UHFFFAOYSA-N
XLogP6.38
TPSA82.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.10
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[2-[3-(7-chloro-1H-indol-4-yl)-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]pyrimidin-5-yl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(7-chloro-1H-indol-4-yl)-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]pyrimidin-5-yl]propan-2-ol?
The IUPAC name of 2-[2-[3-(7-chloro-1H-indol-4-yl)-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]pyrimidin-5-yl]propan-2-ol (CID 137353323) is 2-[2-[3-(7-chloro-1H-indol-4-yl)-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]pyrimidin-5-yl]propan-2-ol.
What is the SMILES notation for 2-[2-[3-(7-chloro-1H-indol-4-yl)-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]pyrimidin-5-yl]propan-2-ol?
The canonical SMILES for 2-[2-[3-(7-chloro-1H-indol-4-yl)-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]pyrimidin-5-yl]propan-2-ol is CCc1cccc(CC)c1-n1nc2c(c1-c1ccc(Cl)c3[nH]ccc13)CN(c1ncc(C(C)(C)O)cn1)CC2.
What is the InChIKey of 2-[2-[3-(7-chloro-1H-indol-4-yl)-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]pyrimidin-5-yl]propan-2-ol?
The InChIKey is WEZXJTVYQUFOAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClN6O/c1-5-19-8-7-9-20(6-2)28(19)38-29(23-10-11-25(32)27-22(23)12-14-33-27)24-18-37(15-13-26(24)36-38)30-34-16-21(17-35-30)31(3,4)39/h7-12,14,16-17,33,39H,5-6,13,15,18H2,1-4H3.
What are the key properties of 2-[2-[3-(7-chloro-1H-indol-4-yl)-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]pyrimidin-5-yl]propan-2-ol?
2-[2-[3-(7-chloro-1H-indol-4-yl)-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]pyrimidin-5-yl]propan-2-ol has a molecular weight of 541.10 g/mol, XLogP of 6.38, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(7-chloro-1H-indol-4-yl)-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]pyrimidin-5-yl]propan-2-ol is sourced from PubChem (CID 137353323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).