[2-chloro-1-[4-[(pyridin-3-ylmethylamino)methylamino]phenyl]indol-3-yl]-(4-imidazol-1-ylpiperidin-1-yl)methanone

C30H30ClN7O — CID 123613290

IUPAC[2-chloro-1-[4-[(pyridin-3-ylmethylamino)methylamino]phenyl]indol-3-yl]-(4-imidazol-1-ylpiperidin-1-yl)methanone
SMILESO=C(c1c(Cl)n(-c2ccc(NCNCc3cccnc3)cc2)c2ccccc12)N1CCC(n2ccnc2)CC1
InChIInChI=1S/C30H30ClN7O/c31-29-28(30(39)36-15-11-24(12-16-36)37-17-14-33-21-37)26-5-1-2-6-27(26)38(29)25-9-7-23(8-10-25)35-20-34-19-22-4-3-13-32-18-22/h1-10,13-14,17-18,21,24,34-35H,11-12,15-16,19-20H2
InChIKeyFSCCKAFRISSHJG-UHFFFAOYSA-N
MW540.07 g/mol
LogP5.51
Rot. Bonds8

About [2-chloro-1-[4-[(pyridin-3-ylmethylamino)methylamino]phenyl]indol-3-yl]-(4-imidazol-1-ylpiperidin-1-yl)methanone

[2-chloro-1-[4-[(pyridin-3-ylmethylamino)methylamino]phenyl]indol-3-yl]-(4-imidazol-1-ylpiperidin-1-yl)methanone (PubChem CID 123613290) has the molecular formula C30H30ClN7O and a molecular weight of 540.07 g/mol. Its IUPAC name is [2-chloro-1-[4-[(pyridin-3-ylmethylamino)methylamino]phenyl]indol-3-yl]-(4-imidazol-1-ylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[2-chloro-1-[4-[(pyridin-3-ylmethylamino)methylamino]phenyl]indol-3-yl]-(4-imidazol-1-ylpiperidin-1-yl)methanone
PubChem CID123613290
Molecular FormulaC30H30ClN7O
Molecular Weight540.07 g/mol
Exact Mass539.22
IUPAC Name[2-chloro-1-[4-[(pyridin-3-ylmethylamino)methylamino]phenyl]indol-3-yl]-(4-imidazol-1-ylpiperidin-1-yl)methanone
SMILESO=C(c1c(Cl)n(-c2ccc(NCNCc3cccnc3)cc2)c2ccccc12)N1CCC(n2ccnc2)CC1
InChIInChI=1S/C30H30ClN7O/c31-29-28(30(39)36-15-11-24(12-16-36)37-17-14-33-21-37)26-5-1-2-6-27(26)38(29)25-9-7-23(8-10-25)35-20-34-19-22-4-3-13-32-18-22/h1-10,13-14,17-18,21,24,34-35H,11-12,15-16,19-20H2
InChIKeyFSCCKAFRISSHJG-UHFFFAOYSA-N
XLogP5.51
TPSA80.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.07
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[4-[3-(4-cyclohexylpiperazine-1-carbonyl)-2-methylindol-1-yl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 71165049
1-[4-[3-[4-(4,4-difluorocyclohexyl)piperazine-1-carbonyl]-2-methylindol-1-yl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 71165071
1-[4-[3-(4-piperidin-1-ylpiperidine-1-carbonyl)indazol-1-yl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 71165066
1-(pyridin-3-ylmethyl)-3-[4-[3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)indol-1-yl]phenyl]urea
CID 71165061
[(3S)-3-imidazol-1-ylpiperidin-1-yl]-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]methanone
CID 95346001
(4-chlorophenyl)-(4-imidazol-1-ylpiperidin-1-yl)methanone
CID 47089047
N-(pyridin-3-ylmethyl)-1-(2,3,5-trichloro-6-hydroxybenzoyl)piperidine-4-carboxamide
CID 112821228
N-(pyridin-3-ylmethyl)-2-[3-(pyrrolidine-1-carbonyl)indazol-1-yl]acetamide
CID 50821337
1-[1-benzyl-3-(4-piperidin-1-ylpiperidine-1-carbonyl)indol-6-yl]-3-(pyridin-3-ylmethyl)urea
CID 71165009
1-[4-[5-cyclopropyl-3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)pyrazol-1-yl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 71165040
1-[1-(pyridine-3-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
CID 70721657
(2S,4R)-1-[1-(cyclopropanecarbonyl)piperidin-4-yl]-4-hydroxy-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 155880932

Frequently Asked Questions

What is the IUPAC name of [2-chloro-1-[4-[(pyridin-3-ylmethylamino)methylamino]phenyl]indol-3-yl]-(4-imidazol-1-ylpiperidin-1-yl)methanone?
The IUPAC name of [2-chloro-1-[4-[(pyridin-3-ylmethylamino)methylamino]phenyl]indol-3-yl]-(4-imidazol-1-ylpiperidin-1-yl)methanone (CID 123613290) is [2-chloro-1-[4-[(pyridin-3-ylmethylamino)methylamino]phenyl]indol-3-yl]-(4-imidazol-1-ylpiperidin-1-yl)methanone.
What is the SMILES notation for [2-chloro-1-[4-[(pyridin-3-ylmethylamino)methylamino]phenyl]indol-3-yl]-(4-imidazol-1-ylpiperidin-1-yl)methanone?
The canonical SMILES for [2-chloro-1-[4-[(pyridin-3-ylmethylamino)methylamino]phenyl]indol-3-yl]-(4-imidazol-1-ylpiperidin-1-yl)methanone is O=C(c1c(Cl)n(-c2ccc(NCNCc3cccnc3)cc2)c2ccccc12)N1CCC(n2ccnc2)CC1.
What is the InChIKey of [2-chloro-1-[4-[(pyridin-3-ylmethylamino)methylamino]phenyl]indol-3-yl]-(4-imidazol-1-ylpiperidin-1-yl)methanone?
The InChIKey is FSCCKAFRISSHJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClN7O/c31-29-28(30(39)36-15-11-24(12-16-36)37-17-14-33-21-37)26-5-1-2-6-27(26)38(29)25-9-7-23(8-10-25)35-20-34-19-22-4-3-13-32-18-22/h1-10,13-14,17-18,21,24,34-35H,11-12,15-16,19-20H2.
What are the key properties of [2-chloro-1-[4-[(pyridin-3-ylmethylamino)methylamino]phenyl]indol-3-yl]-(4-imidazol-1-ylpiperidin-1-yl)methanone?
[2-chloro-1-[4-[(pyridin-3-ylmethylamino)methylamino]phenyl]indol-3-yl]-(4-imidazol-1-ylpiperidin-1-yl)methanone has a molecular weight of 540.07 g/mol, XLogP of 5.51, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-1-[4-[(pyridin-3-ylmethylamino)methylamino]phenyl]indol-3-yl]-(4-imidazol-1-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 123613290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).