5-fluoro-3-[C-methyl-N-[4-[2-(methylamino)ethyl-propylamino]phenyl]carbonimidoyl]-1H-indol-2-ol

C22H27FN4O — CID 146481593

IUPAC5-fluoro-3-[C-methyl-N-[4-[2-(methylamino)ethyl-propylamino]phenyl]carbonimidoyl]-1H-indol-2-ol
SMILESCCCN(CCNC)c1ccc(/N=C(\C)c2c(O)[nH]c3ccc(F)cc23)cc1
InChIInChI=1S/C22H27FN4O/c1-4-12-27(13-11-24-3)18-8-6-17(7-9-18)25-15(2)21-19-14-16(23)5-10-20(19)26-22(21)28/h5-10,14,24,26,28H,4,11-13H2,1-3H3/b25-15+
InChIKeyVVXSZIUVOYNVHQ-MFKUBSTISA-N
MW382.48 g/mol
LogP4.59
Rot. Bonds8

About 5-fluoro-3-[C-methyl-N-[4-[2-(methylamino)ethyl-propylamino]phenyl]carbonimidoyl]-1H-indol-2-ol

5-fluoro-3-[C-methyl-N-[4-[2-(methylamino)ethyl-propylamino]phenyl]carbonimidoyl]-1H-indol-2-ol (PubChem CID 146481593) has the molecular formula C22H27FN4O and a molecular weight of 382.48 g/mol. Its IUPAC name is 5-fluoro-3-[C-methyl-N-[4-[2-(methylamino)ethyl-propylamino]phenyl]carbonimidoyl]-1H-indol-2-ol.

Molecular Properties

Compound Name5-fluoro-3-[C-methyl-N-[4-[2-(methylamino)ethyl-propylamino]phenyl]carbonimidoyl]-1H-indol-2-ol
PubChem CID146481593
Molecular FormulaC22H27FN4O
Molecular Weight382.48 g/mol
Exact Mass382.22
IUPAC Name5-fluoro-3-[C-methyl-N-[4-[2-(methylamino)ethyl-propylamino]phenyl]carbonimidoyl]-1H-indol-2-ol
SMILESCCCN(CCNC)c1ccc(/N=C(\C)c2c(O)[nH]c3ccc(F)cc23)cc1
InChIInChI=1S/C22H27FN4O/c1-4-12-27(13-11-24-3)18-8-6-17(7-9-18)25-15(2)21-19-14-16(23)5-10-20(19)26-22(21)28/h5-10,14,24,26,28H,4,11-13H2,1-3H3/b25-15+
InChIKeyVVXSZIUVOYNVHQ-MFKUBSTISA-N
XLogP4.59
TPSA63.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[[4-(dipropylamino)phenyl]iminomethyl]-6-fluoro-1H-indol-2-ol
CID 135605075
N'-(4-fluorophenyl)-N'-[2-(4-fluorophenyl)ethyl]-N-methylethane-1,2-diamine
CID 142954753
N-[4-[[(2-hydroxy-5,6-dimethoxy-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]-N-[2-(methylamino)ethyl]acetamide
CID 135585825
6-fluoro-4-hydroxy-3-propan-2-yl-1H-quinolin-2-one
CID 54678717
methyl 3-[N-[4-[acetyl-[2-(methylamino)ethyl]amino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
CID 135838004
3-[[4-[2-(diethylamino)ethylamino]-3-methylphenyl]iminomethyl]-5-fluoro-1H-indol-2-ol
CID 135605264
5-fluoro-3-[(4-fluorophenyl)diazenyl]-1H-indol-2-ol
CID 135730462
4-fluoro-N,N-dioctylaniline
CID 91747748
1-N,1-N,4-N,4-N-tetrapropylbenzene-1,4-diamine
CID 70004923
N-[4-[(5-fluoro-2-hydroxy-1H-indol-3-yl)methylideneamino]phenyl]acetamide
CID 136996107
N,N-dibutyl-4-fluoroaniline
CID 15399711
4-[1-[2-ethyl-5-(3-methoxyphenyl)-1H-pyrrol-3-yl]ethylideneamino]-N,N-dipropylaniline
CID 137155823

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-[C-methyl-N-[4-[2-(methylamino)ethyl-propylamino]phenyl]carbonimidoyl]-1H-indol-2-ol?
The IUPAC name of 5-fluoro-3-[C-methyl-N-[4-[2-(methylamino)ethyl-propylamino]phenyl]carbonimidoyl]-1H-indol-2-ol (CID 146481593) is 5-fluoro-3-[C-methyl-N-[4-[2-(methylamino)ethyl-propylamino]phenyl]carbonimidoyl]-1H-indol-2-ol.
What is the SMILES notation for 5-fluoro-3-[C-methyl-N-[4-[2-(methylamino)ethyl-propylamino]phenyl]carbonimidoyl]-1H-indol-2-ol?
The canonical SMILES for 5-fluoro-3-[C-methyl-N-[4-[2-(methylamino)ethyl-propylamino]phenyl]carbonimidoyl]-1H-indol-2-ol is CCCN(CCNC)c1ccc(/N=C(\C)c2c(O)[nH]c3ccc(F)cc23)cc1.
What is the InChIKey of 5-fluoro-3-[C-methyl-N-[4-[2-(methylamino)ethyl-propylamino]phenyl]carbonimidoyl]-1H-indol-2-ol?
The InChIKey is VVXSZIUVOYNVHQ-MFKUBSTISA-N. The full InChI is InChI=1S/C22H27FN4O/c1-4-12-27(13-11-24-3)18-8-6-17(7-9-18)25-15(2)21-19-14-16(23)5-10-20(19)26-22(21)28/h5-10,14,24,26,28H,4,11-13H2,1-3H3/b25-15+.
What are the key properties of 5-fluoro-3-[C-methyl-N-[4-[2-(methylamino)ethyl-propylamino]phenyl]carbonimidoyl]-1H-indol-2-ol?
5-fluoro-3-[C-methyl-N-[4-[2-(methylamino)ethyl-propylamino]phenyl]carbonimidoyl]-1H-indol-2-ol has a molecular weight of 382.48 g/mol, XLogP of 4.59, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-[C-methyl-N-[4-[2-(methylamino)ethyl-propylamino]phenyl]carbonimidoyl]-1H-indol-2-ol is sourced from PubChem (CID 146481593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).