3-propan-2-yl-2-(1H-pyrazol-4-yl)-5-[1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]-1H-indole

C30H37N5 — CID 175036602

IUPAC3-propan-2-yl-2-(1H-pyrazol-4-yl)-5-[1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]-1H-indole
SMILESCC(C)c1c(-c2cn[nH]c2)[nH]c2ccc(C3CCN(Cc4ccc(N5CCCC5)cc4)CC3)cc12
InChIInChI=1S/C30H37N5/c1-21(2)29-27-17-24(7-10-28(27)33-30(29)25-18-31-32-19-25)23-11-15-34(16-12-23)20-22-5-8-26(9-6-22)35-13-3-4-14-35/h5-10,17-19,21,23,33H,3-4,11-16,20H2,1-2H3,(H,31,32)
InChIKeyVGBBZBOYCDGOFV-UHFFFAOYSA-N
MW467.66 g/mol
LogP6.66
Rot. Bonds6

About 3-propan-2-yl-2-(1H-pyrazol-4-yl)-5-[1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]-1H-indole

3-propan-2-yl-2-(1H-pyrazol-4-yl)-5-[1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]-1H-indole (PubChem CID 175036602) has the molecular formula C30H37N5 and a molecular weight of 467.66 g/mol. Its IUPAC name is 3-propan-2-yl-2-(1H-pyrazol-4-yl)-5-[1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]-1H-indole.

Molecular Properties

Compound Name3-propan-2-yl-2-(1H-pyrazol-4-yl)-5-[1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]-1H-indole
PubChem CID175036602
Molecular FormulaC30H37N5
Molecular Weight467.66 g/mol
Exact Mass467.30
IUPAC Name3-propan-2-yl-2-(1H-pyrazol-4-yl)-5-[1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]-1H-indole
SMILESCC(C)c1c(-c2cn[nH]c2)[nH]c2ccc(C3CCN(Cc4ccc(N5CCCC5)cc4)CC3)cc12
InChIInChI=1S/C30H37N5/c1-21(2)29-27-17-24(7-10-28(27)33-30(29)25-18-31-32-19-25)23-11-15-34(16-12-23)20-22-5-8-26(9-6-22)35-13-3-4-14-35/h5-10,17-19,21,23,33H,3-4,11-16,20H2,1-2H3,(H,31,32)
InChIKeyVGBBZBOYCDGOFV-UHFFFAOYSA-N
XLogP6.66
TPSA50.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.66
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-(2,6-dimethyl-4-pyridinyl)-5-[1-[(2-methoxypyrimidin-5-yl)methyl]piperidin-4-yl]-3-propan-2-yl-1H-indole
CID 134329401
3-chloro-1-methyl-5-[3-propan-2-yl-5-[1-[(1-propan-2-ylpyrazol-4-yl)methyl]piperidin-4-yl]-1H-indol-2-yl]pyridin-2-one
CID 137464364
2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-5-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-1H-indole
CID 134330006
6-[5-[1-[(6-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]imidazo[1,2-a]pyridine
CID 142594046
2-(3-fluoro-2-methyl-4-pyridinyl)-5-[1-[(2-methoxypyrimidin-5-yl)methyl]piperidin-4-yl]-3-propan-2-yl-1H-indole
CID 134329571
2-(2,6-dimethyl-4-pyridinyl)-5-[1-(2-methoxyethyl)piperidin-4-yl]-3-propan-2-yl-1H-indole
CID 134329839
2-(2,6-dimethyl-4-pyridinyl)-5-[1-[(1-methyl-1,2,4-triazol-3-yl)methyl]piperidin-4-yl]-3-propan-2-yl-1H-indole
CID 134329543
2-(2-cyclopropyl-4-pyridinyl)-5-[1-[(2-methyl-1H-imidazol-5-yl)methyl]piperidin-4-yl]-3-propan-2-yl-1H-indole
CID 134330189
5-[1-[(5-methyl-1H-imidazol-4-yl)methyl]piperidin-4-yl]-2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indole
CID 134329764
2-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanamine
CID 134231010
6-[5-[1-[(1-methyl-1,2,4-triazol-3-yl)methyl]piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-[1,2,4]triazolo[4,3-a]pyridine
CID 137464102
6-[5-[1-[(1-methyl-1,2,4-triazol-3-yl)methyl]piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]triazolo[1,5-a]pyridine
CID 142594107

Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-2-(1H-pyrazol-4-yl)-5-[1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]-1H-indole?
The IUPAC name of 3-propan-2-yl-2-(1H-pyrazol-4-yl)-5-[1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]-1H-indole (CID 175036602) is 3-propan-2-yl-2-(1H-pyrazol-4-yl)-5-[1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]-1H-indole.
What is the SMILES notation for 3-propan-2-yl-2-(1H-pyrazol-4-yl)-5-[1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]-1H-indole?
The canonical SMILES for 3-propan-2-yl-2-(1H-pyrazol-4-yl)-5-[1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]-1H-indole is CC(C)c1c(-c2cn[nH]c2)[nH]c2ccc(C3CCN(Cc4ccc(N5CCCC5)cc4)CC3)cc12.
What is the InChIKey of 3-propan-2-yl-2-(1H-pyrazol-4-yl)-5-[1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]-1H-indole?
The InChIKey is VGBBZBOYCDGOFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5/c1-21(2)29-27-17-24(7-10-28(27)33-30(29)25-18-31-32-19-25)23-11-15-34(16-12-23)20-22-5-8-26(9-6-22)35-13-3-4-14-35/h5-10,17-19,21,23,33H,3-4,11-16,20H2,1-2H3,(H,31,32).
What are the key properties of 3-propan-2-yl-2-(1H-pyrazol-4-yl)-5-[1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]-1H-indole?
3-propan-2-yl-2-(1H-pyrazol-4-yl)-5-[1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]-1H-indole has a molecular weight of 467.66 g/mol, XLogP of 6.66, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-2-(1H-pyrazol-4-yl)-5-[1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]-1H-indole is sourced from PubChem (CID 175036602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).