9-[(4-fluorophenyl)methyl]-N-formyl-2-methyl-N-[3-(methylsulfanylamino)-3-oxopropyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-3-carboxamide

C25H27FN4O3S — CID 144849215

IUPAC9-[(4-fluorophenyl)methyl]-N-formyl-2-methyl-N-[3-(methylsulfanylamino)-3-oxopropyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-3-carboxamide
SMILESCSNC(=O)CCN(C=O)C(=O)C1Cc2c(n(Cc3ccc(F)cc3)c3ccccc23)CN1C
InChIInChI=1S/C25H27FN4O3S/c1-28-15-23-20(13-22(28)25(33)29(16-31)12-11-24(32)27-34-2)19-5-3-4-6-21(19)30(23)14-17-7-9-18(26)10-8-17/h3-10,16,22H,11-15H2,1-2H3,(H,27,32)
InChIKeyKFHROCSKRPPHQZ-UHFFFAOYSA-N
MW482.58 g/mol
LogP2.95
Rot. Bonds8

About 9-[(4-fluorophenyl)methyl]-N-formyl-2-methyl-N-[3-(methylsulfanylamino)-3-oxopropyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-3-carboxamide

9-[(4-fluorophenyl)methyl]-N-formyl-2-methyl-N-[3-(methylsulfanylamino)-3-oxopropyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-3-carboxamide (PubChem CID 144849215) has the molecular formula C25H27FN4O3S and a molecular weight of 482.58 g/mol. Its IUPAC name is 9-[(4-fluorophenyl)methyl]-N-formyl-2-methyl-N-[3-(methylsulfanylamino)-3-oxopropyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-3-carboxamide.

Molecular Properties

Compound Name9-[(4-fluorophenyl)methyl]-N-formyl-2-methyl-N-[3-(methylsulfanylamino)-3-oxopropyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-3-carboxamide
PubChem CID144849215
Molecular FormulaC25H27FN4O3S
Molecular Weight482.58 g/mol
Exact Mass482.18
IUPAC Name9-[(4-fluorophenyl)methyl]-N-formyl-2-methyl-N-[3-(methylsulfanylamino)-3-oxopropyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-3-carboxamide
SMILESCSNC(=O)CCN(C=O)C(=O)C1Cc2c(n(Cc3ccc(F)cc3)c3ccccc23)CN1C
InChIInChI=1S/C25H27FN4O3S/c1-28-15-23-20(13-22(28)25(33)29(16-31)12-11-24(32)27-34-2)19-5-3-4-6-21(19)30(23)14-17-7-9-18(26)10-8-17/h3-10,16,22H,11-15H2,1-2H3,(H,27,32)
InChIKeyKFHROCSKRPPHQZ-UHFFFAOYSA-N
XLogP2.95
TPSA74.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-[(4-fluorophenyl)methyl]-N-formyl-2-methyl-N-[3-(methylsulfanylamino)-3-oxopropyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-3-carboxamide?
The IUPAC name of 9-[(4-fluorophenyl)methyl]-N-formyl-2-methyl-N-[3-(methylsulfanylamino)-3-oxopropyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-3-carboxamide (CID 144849215) is 9-[(4-fluorophenyl)methyl]-N-formyl-2-methyl-N-[3-(methylsulfanylamino)-3-oxopropyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-3-carboxamide.
What is the SMILES notation for 9-[(4-fluorophenyl)methyl]-N-formyl-2-methyl-N-[3-(methylsulfanylamino)-3-oxopropyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-3-carboxamide?
The canonical SMILES for 9-[(4-fluorophenyl)methyl]-N-formyl-2-methyl-N-[3-(methylsulfanylamino)-3-oxopropyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-3-carboxamide is CSNC(=O)CCN(C=O)C(=O)C1Cc2c(n(Cc3ccc(F)cc3)c3ccccc23)CN1C.
What is the InChIKey of 9-[(4-fluorophenyl)methyl]-N-formyl-2-methyl-N-[3-(methylsulfanylamino)-3-oxopropyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-3-carboxamide?
The InChIKey is KFHROCSKRPPHQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O3S/c1-28-15-23-20(13-22(28)25(33)29(16-31)12-11-24(32)27-34-2)19-5-3-4-6-21(19)30(23)14-17-7-9-18(26)10-8-17/h3-10,16,22H,11-15H2,1-2H3,(H,27,32).
What are the key properties of 9-[(4-fluorophenyl)methyl]-N-formyl-2-methyl-N-[3-(methylsulfanylamino)-3-oxopropyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-3-carboxamide?
9-[(4-fluorophenyl)methyl]-N-formyl-2-methyl-N-[3-(methylsulfanylamino)-3-oxopropyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-3-carboxamide has a molecular weight of 482.58 g/mol, XLogP of 2.95, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(4-fluorophenyl)methyl]-N-formyl-2-methyl-N-[3-(methylsulfanylamino)-3-oxopropyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-3-carboxamide is sourced from PubChem (CID 144849215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).