(3,5-difluorophenyl)-[1-[3-(dimethylamino)-3-phenylpentyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone

C31H33F2N3O — CID 69382407

IUPAC(3,5-difluorophenyl)-[1-[3-(dimethylamino)-3-phenylpentyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
SMILESCCC(CCC1c2[nH]c3ccccc3c2CCN1C(=O)c1cc(F)cc(F)c1)(c1ccccc1)N(C)C
InChIInChI=1S/C31H33F2N3O/c1-4-31(35(2)3,22-10-6-5-7-11-22)16-14-28-29-26(25-12-8-9-13-27(25)34-29)15-17-36(28)30(37)21-18-23(32)20-24(33)19-21/h5-13,18-20,28,34H,4,14-17H2,1-3H3
InChIKeyINQBHBDZFLFDGT-UHFFFAOYSA-N
MW501.62 g/mol
LogP6.83
Rot. Bonds7

About (3,5-difluorophenyl)-[1-[3-(dimethylamino)-3-phenylpentyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone

(3,5-difluorophenyl)-[1-[3-(dimethylamino)-3-phenylpentyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone (PubChem CID 69382407) has the molecular formula C31H33F2N3O and a molecular weight of 501.62 g/mol. Its IUPAC name is (3,5-difluorophenyl)-[1-[3-(dimethylamino)-3-phenylpentyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone.

Molecular Properties

Compound Name(3,5-difluorophenyl)-[1-[3-(dimethylamino)-3-phenylpentyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
PubChem CID69382407
Molecular FormulaC31H33F2N3O
Molecular Weight501.62 g/mol
Exact Mass501.26
IUPAC Name(3,5-difluorophenyl)-[1-[3-(dimethylamino)-3-phenylpentyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
SMILESCCC(CCC1c2[nH]c3ccccc3c2CCN1C(=O)c1cc(F)cc(F)c1)(c1ccccc1)N(C)C
InChIInChI=1S/C31H33F2N3O/c1-4-31(35(2)3,22-10-6-5-7-11-22)16-14-28-29-26(25-12-8-9-13-27(25)34-29)15-17-36(28)30(37)21-18-23(32)20-24(33)19-21/h5-13,18-20,28,34H,4,14-17H2,1-3H3
InChIKeyINQBHBDZFLFDGT-UHFFFAOYSA-N
XLogP6.83
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.62
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

(E)-1-[1-[3-(dimethylamino)-3-(3-fluorophenyl)pentyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylprop-2-en-1-one
CID 69380683
cyclohexyl-[1-[3-(dimethylamino)-3-phenylpentyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 69379513
[(1R)-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone
CID 92730385
3-(2-acetyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)propanoate
CID 172929289
N,N-dimethyl-1-(1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl)-3-thiophen-3-ylpentan-3-amine
CID 69380255
methyl (1S)-1-(3-methoxy-3-oxopropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 102517695
N-acetyl-N-ethyl-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 118884588
[1-(4-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone
CID 46359950
[4-(dimethylamino)phenyl]-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 25217359
[(1R)-1-(3-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-fluorophenyl)methanone
CID 92730547
1-[(1R)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one
CID 94208009
N-(2-bromo-4-fluorophenyl)-1-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide
CID 3754157

Frequently Asked Questions

What is the IUPAC name of (3,5-difluorophenyl)-[1-[3-(dimethylamino)-3-phenylpentyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?
The IUPAC name of (3,5-difluorophenyl)-[1-[3-(dimethylamino)-3-phenylpentyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone (CID 69382407) is (3,5-difluorophenyl)-[1-[3-(dimethylamino)-3-phenylpentyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone.
What is the SMILES notation for (3,5-difluorophenyl)-[1-[3-(dimethylamino)-3-phenylpentyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?
The canonical SMILES for (3,5-difluorophenyl)-[1-[3-(dimethylamino)-3-phenylpentyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone is CCC(CCC1c2[nH]c3ccccc3c2CCN1C(=O)c1cc(F)cc(F)c1)(c1ccccc1)N(C)C.
What is the InChIKey of (3,5-difluorophenyl)-[1-[3-(dimethylamino)-3-phenylpentyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?
The InChIKey is INQBHBDZFLFDGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F2N3O/c1-4-31(35(2)3,22-10-6-5-7-11-22)16-14-28-29-26(25-12-8-9-13-27(25)34-29)15-17-36(28)30(37)21-18-23(32)20-24(33)19-21/h5-13,18-20,28,34H,4,14-17H2,1-3H3.
What are the key properties of (3,5-difluorophenyl)-[1-[3-(dimethylamino)-3-phenylpentyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?
(3,5-difluorophenyl)-[1-[3-(dimethylamino)-3-phenylpentyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone has a molecular weight of 501.62 g/mol, XLogP of 6.83, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-difluorophenyl)-[1-[3-(dimethylamino)-3-phenylpentyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone is sourced from PubChem (CID 69382407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).