3-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-(2,5-dihydropyridin-3-yl)-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropan-1-ol

C35H44F3N5O2 — CID 175944171

About 3-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-(2,5-dihydropyridin-3-yl)-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropan-1-ol

3-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-(2,5-dihydropyridin-3-yl)-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropan-1-ol (PubChem CID 175944171) has the molecular formula C35H44F3N5O2 and a molecular weight of 623.76 g/mol. Its IUPAC name is 3-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-(2,5-dihydropyridin-3-yl)-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropan-1-ol.

Molecular Properties

• Compound Name: 3-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-(2,5-dihydropyridin-3-yl)-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropan-1-ol
• PubChem CID: 175944171
• Molecular Formula: C35H44F3N5O2
• Molecular Weight: 623.76 g/mol
• Exact Mass: 623.34
• IUPAC Name: 3-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-(2,5-dihydropyridin-3-yl)-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropan-1-ol
• SMILES: CO[C@@H](C)c1ncc(N2CCN(C3CC3)CC2)cc1-c1c(CC(C)(C)CO)c2cc(C3=CCC=NC3)ccc2n1CC(F)(F)F
• InChI: InChI=1S/C35H44F3N5O2/c1-23(45-4)32-29(17-27(20-40-32)42-14-12-41(13-15-42)26-8-9-26)33-30(18-34(2,3)22-44)28-16-24(25-6-5-11-39-19-25)7-10-31(28)43(33)21-35(36,37)38/h6-7,10-11,16-17,20,23,26,44H,5,8-9,12-15,18-19,21-22H2,1-4H3/t23-/m0/s1
• InChIKey: XVJOFRKYSUJASP-QHCPKHFHSA-N
• XLogP: 6.68
• TPSA: 66.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.76
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-(2,5-dihydropyridin-3-yl)-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropan-1-ol?

The IUPAC name of 3-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-(2,5-dihydropyridin-3-yl)-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropan-1-ol (CID 175944171) is 3-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-(2,5-dihydropyridin-3-yl)-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropan-1-ol.

What is the SMILES notation for 3-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-(2,5-dihydropyridin-3-yl)-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropan-1-ol?

The canonical SMILES for 3-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-(2,5-dihydropyridin-3-yl)-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropan-1-ol is CO[C@@H](C)c1ncc(N2CCN(C3CC3)CC2)cc1-c1c(CC(C)(C)CO)c2cc(C3=CCC=NC3)ccc2n1CC(F)(F)F.

What is the InChIKey of 3-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-(2,5-dihydropyridin-3-yl)-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropan-1-ol?

The InChIKey is XVJOFRKYSUJASP-QHCPKHFHSA-N. The full InChI is InChI=1S/C35H44F3N5O2/c1-23(45-4)32-29(17-27(20-40-32)42-14-12-41(13-15-42)26-8-9-26)33-30(18-34(2,3)22-44)28-16-24(25-6-5-11-39-19-25)7-10-31(28)43(33)21-35(36,37)38/h6-7,10-11,16-17,20,23,26,44H,5,8-9,12-15,18-19,21-22H2,1-4H3/t23-/m0/s1.

What are the key properties of 3-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-(2,5-dihydropyridin-3-yl)-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropan-1-ol?

3-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-(2,5-dihydropyridin-3-yl)-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropan-1-ol has a molecular weight of 623.76 g/mol, XLogP of 6.68, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-(2,5-dihydropyridin-3-yl)-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropan-1-ol is sourced from PubChem (CID 175944171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).