2-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-indole-2-carboximidoyl]-4-(1H-pyrazol-4-yl)aniline

C31H31FN6 — CID 145248018

IUPAC2-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-indole-2-carboximidoyl]-4-(1H-pyrazol-4-yl)aniline
SMILES[H]/N=C(/c1cc2c(-c3cc(F)cc(CCCN4CCCC4)c3)cccc2[nH]1)c1cc(-c2cn[nH]c2)ccc1N
InChIInChI=1S/C31H31FN6/c32-24-14-20(5-4-12-38-10-1-2-11-38)13-22(15-24)25-6-3-7-29-26(25)17-30(37-29)31(34)27-16-21(8-9-28(27)33)23-18-35-36-19-23/h3,6-9,13-19,34,37H,1-2,4-5,10-12,33H2,(H,35,36)/b34-31+
InChIKeyXVBXJLZAKRIUJL-WUVHBKSUSA-N
MW506.63 g/mol
LogP6.39
Rot. Bonds8

About 2-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-indole-2-carboximidoyl]-4-(1H-pyrazol-4-yl)aniline

2-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-indole-2-carboximidoyl]-4-(1H-pyrazol-4-yl)aniline (PubChem CID 145248018) has the molecular formula C31H31FN6 and a molecular weight of 506.63 g/mol. Its IUPAC name is 2-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-indole-2-carboximidoyl]-4-(1H-pyrazol-4-yl)aniline.

Molecular Properties

Compound Name2-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-indole-2-carboximidoyl]-4-(1H-pyrazol-4-yl)aniline
PubChem CID145248018
Molecular FormulaC31H31FN6
Molecular Weight506.63 g/mol
Exact Mass506.26
IUPAC Name2-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-indole-2-carboximidoyl]-4-(1H-pyrazol-4-yl)aniline
SMILES[H]/N=C(/c1cc2c(-c3cc(F)cc(CCCN4CCCC4)c3)cccc2[nH]1)c1cc(-c2cn[nH]c2)ccc1N
InChIInChI=1S/C31H31FN6/c32-24-14-20(5-4-12-38-10-1-2-11-38)13-22(15-24)25-6-3-7-29-26(25)17-30(37-29)31(34)27-16-21(8-9-28(27)33)23-18-35-36-19-23/h3,6-9,13-19,34,37H,1-2,4-5,10-12,33H2,(H,35,36)/b34-31+
InChIKeyXVBXJLZAKRIUJL-WUVHBKSUSA-N
XLogP6.39
TPSA97.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.63
LogP ≤ 56.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(3E,5E)-2-[4-[3-fluoro-5-(methylaminomethyl)phenyl]-1H-indole-2-carboximidoyl]-6-[5-(3-pyrrolidin-1-ylpropyl)-3-pyridinyl]hepta-1,3,5-trien-3-amine
CID 145249927
4-(5-ethyl-3-pyridinyl)-2-(4-thiophen-3-yl-1H-indole-2-carboximidoyl)aniline
CID 137102453
4-[1-[4-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-1H-indol-2-yl]ethenyl]-6-[5-(2-phenylethyl)-3-pyridinyl]pyridin-3-amine
CID 145254904
2-[4-(furan-3-yl)-7-methyl-1,8-dihydrocyclohepta[b]pyrrole-2-carboximidoyl]-4-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]aniline
CID 145254204
3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-indol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole
CID 158944947
3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-benzimidazol-2-yl]-5-(4-methyl-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridine
CID 145033082
2-[(4E,5E)-5-ethylidene-4-[2-(1H-pyrazol-4-yl)prop-2-enylidene]-1H-pyrazol-3-yl]-4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-pyrrolo[2,3-b]pyridine
CID 145246944
2-(2-morpholin-4-ylpyridine-4-carboximidoyl)-4-(1H-pyrazol-4-yl)aniline
CID 123496232
2-(4-fluorobenzenecarboximidoyl)-4-[3-(pyrrolidin-1-ylmethyl)-2,3-dihydro-1H-1,2,4-triazol-5-yl]aniline
CID 142112733
3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]phenol
CID 137115754
N-(1-cyclopropylethenyl)-5-[3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]pyridin-3-amine
CID 145252863
(3E,5E)-N-(3-cyclohexylprop-1-en-2-yl)-5-[3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine
CID 145248226

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-indole-2-carboximidoyl]-4-(1H-pyrazol-4-yl)aniline?
The IUPAC name of 2-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-indole-2-carboximidoyl]-4-(1H-pyrazol-4-yl)aniline (CID 145248018) is 2-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-indole-2-carboximidoyl]-4-(1H-pyrazol-4-yl)aniline.
What is the SMILES notation for 2-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-indole-2-carboximidoyl]-4-(1H-pyrazol-4-yl)aniline?
The canonical SMILES for 2-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-indole-2-carboximidoyl]-4-(1H-pyrazol-4-yl)aniline is [H]/N=C(/c1cc2c(-c3cc(F)cc(CCCN4CCCC4)c3)cccc2[nH]1)c1cc(-c2cn[nH]c2)ccc1N.
What is the InChIKey of 2-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-indole-2-carboximidoyl]-4-(1H-pyrazol-4-yl)aniline?
The InChIKey is XVBXJLZAKRIUJL-WUVHBKSUSA-N. The full InChI is InChI=1S/C31H31FN6/c32-24-14-20(5-4-12-38-10-1-2-11-38)13-22(15-24)25-6-3-7-29-26(25)17-30(37-29)31(34)27-16-21(8-9-28(27)33)23-18-35-36-19-23/h3,6-9,13-19,34,37H,1-2,4-5,10-12,33H2,(H,35,36)/b34-31+.
What are the key properties of 2-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-indole-2-carboximidoyl]-4-(1H-pyrazol-4-yl)aniline?
2-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-indole-2-carboximidoyl]-4-(1H-pyrazol-4-yl)aniline has a molecular weight of 506.63 g/mol, XLogP of 6.39, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-indole-2-carboximidoyl]-4-(1H-pyrazol-4-yl)aniline is sourced from PubChem (CID 145248018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).