N-[4-(4-fluorophenyl)-3-[4-(morpholin-4-ylmethyl)phenyl]-9H-pyrido[2,3-b]indol-6-yl]-N-methylthiophene-2-sulfonamide

C33H29FN4O3S2 — CID 11999519

IUPACN-[4-(4-fluorophenyl)-3-[4-(morpholin-4-ylmethyl)phenyl]-9H-pyrido[2,3-b]indol-6-yl]-N-methylthiophene-2-sulfonamide
SMILESCN(c1ccc2[nH]c3ncc(-c4ccc(CN5CCOCC5)cc4)c(-c4ccc(F)cc4)c3c2c1)S(=O)(=O)c1cccs1
InChIInChI=1S/C33H29FN4O3S2/c1-37(43(39,40)30-3-2-18-42-30)26-12-13-29-27(19-26)32-31(24-8-10-25(34)11-9-24)28(20-35-33(32)36-29)23-6-4-22(5-7-23)21-38-14-16-41-17-15-38/h2-13,18-20H,14-17,21H2,1H3,(H,35,36)
InChIKeyTVZQBFICMCWAKM-UHFFFAOYSA-N
MW612.75 g/mol
LogP6.91
Rot. Bonds7

About N-[4-(4-fluorophenyl)-3-[4-(morpholin-4-ylmethyl)phenyl]-9H-pyrido[2,3-b]indol-6-yl]-N-methylthiophene-2-sulfonamide

N-[4-(4-fluorophenyl)-3-[4-(morpholin-4-ylmethyl)phenyl]-9H-pyrido[2,3-b]indol-6-yl]-N-methylthiophene-2-sulfonamide (PubChem CID 11999519) has the molecular formula C33H29FN4O3S2 and a molecular weight of 612.75 g/mol. Its IUPAC name is N-[4-(4-fluorophenyl)-3-[4-(morpholin-4-ylmethyl)phenyl]-9H-pyrido[2,3-b]indol-6-yl]-N-methylthiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[4-(4-fluorophenyl)-3-[4-(morpholin-4-ylmethyl)phenyl]-9H-pyrido[2,3-b]indol-6-yl]-N-methylthiophene-2-sulfonamide
PubChem CID11999519
Molecular FormulaC33H29FN4O3S2
Molecular Weight612.75 g/mol
Exact Mass612.17
IUPAC NameN-[4-(4-fluorophenyl)-3-[4-(morpholin-4-ylmethyl)phenyl]-9H-pyrido[2,3-b]indol-6-yl]-N-methylthiophene-2-sulfonamide
SMILESCN(c1ccc2[nH]c3ncc(-c4ccc(CN5CCOCC5)cc4)c(-c4ccc(F)cc4)c3c2c1)S(=O)(=O)c1cccs1
InChIInChI=1S/C33H29FN4O3S2/c1-37(43(39,40)30-3-2-18-42-30)26-12-13-29-27(19-26)32-31(24-8-10-25(34)11-9-24)28(20-35-33(32)36-29)23-6-4-22(5-7-23)21-38-14-16-41-17-15-38/h2-13,18-20H,14-17,21H2,1H3,(H,35,36)
InChIKeyTVZQBFICMCWAKM-UHFFFAOYSA-N
XLogP6.91
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.75
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-fluorophenyl)-3-[4-(morpholin-4-ylmethyl)phenyl]-9H-pyrido[2,3-b]indol-6-yl]-N-methylthiophene-2-sulfonamide?
The IUPAC name of N-[4-(4-fluorophenyl)-3-[4-(morpholin-4-ylmethyl)phenyl]-9H-pyrido[2,3-b]indol-6-yl]-N-methylthiophene-2-sulfonamide (CID 11999519) is N-[4-(4-fluorophenyl)-3-[4-(morpholin-4-ylmethyl)phenyl]-9H-pyrido[2,3-b]indol-6-yl]-N-methylthiophene-2-sulfonamide.
What is the SMILES notation for N-[4-(4-fluorophenyl)-3-[4-(morpholin-4-ylmethyl)phenyl]-9H-pyrido[2,3-b]indol-6-yl]-N-methylthiophene-2-sulfonamide?
The canonical SMILES for N-[4-(4-fluorophenyl)-3-[4-(morpholin-4-ylmethyl)phenyl]-9H-pyrido[2,3-b]indol-6-yl]-N-methylthiophene-2-sulfonamide is CN(c1ccc2[nH]c3ncc(-c4ccc(CN5CCOCC5)cc4)c(-c4ccc(F)cc4)c3c2c1)S(=O)(=O)c1cccs1.
What is the InChIKey of N-[4-(4-fluorophenyl)-3-[4-(morpholin-4-ylmethyl)phenyl]-9H-pyrido[2,3-b]indol-6-yl]-N-methylthiophene-2-sulfonamide?
The InChIKey is TVZQBFICMCWAKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29FN4O3S2/c1-37(43(39,40)30-3-2-18-42-30)26-12-13-29-27(19-26)32-31(24-8-10-25(34)11-9-24)28(20-35-33(32)36-29)23-6-4-22(5-7-23)21-38-14-16-41-17-15-38/h2-13,18-20H,14-17,21H2,1H3,(H,35,36).
What are the key properties of N-[4-(4-fluorophenyl)-3-[4-(morpholin-4-ylmethyl)phenyl]-9H-pyrido[2,3-b]indol-6-yl]-N-methylthiophene-2-sulfonamide?
N-[4-(4-fluorophenyl)-3-[4-(morpholin-4-ylmethyl)phenyl]-9H-pyrido[2,3-b]indol-6-yl]-N-methylthiophene-2-sulfonamide has a molecular weight of 612.75 g/mol, XLogP of 6.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-fluorophenyl)-3-[4-(morpholin-4-ylmethyl)phenyl]-9H-pyrido[2,3-b]indol-6-yl]-N-methylthiophene-2-sulfonamide is sourced from PubChem (CID 11999519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).