1-[3-(5-fluoro-3-oxo-1H-isoindol-2-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-5H-pyrido[4,3-b]indole-4-carboxamide

C30H25FN4O3 — CID 70650987

IUPAC1-[3-(5-fluoro-3-oxo-1H-isoindol-2-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-5H-pyrido[4,3-b]indole-4-carboxamide
SMILESCc1c(-c2ncc(C(N)=O)c3[nH]c4cc(C(C)(C)O)ccc4c23)cccc1N1Cc2ccc(F)cc2C1=O
InChIInChI=1S/C30H25FN4O3/c1-15-19(5-4-6-24(15)35-14-16-7-9-18(31)12-21(16)29(35)37)26-25-20-10-8-17(30(2,3)38)11-23(20)34-27(25)22(13-33-26)28(32)36/h4-13,34,38H,14H2,1-3H3,(H2,32,36)
InChIKeyXMVVLKPSKPFQII-UHFFFAOYSA-N
MW508.55 g/mol
LogP5.32
Rot. Bonds4

About 1-[3-(5-fluoro-3-oxo-1H-isoindol-2-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-5H-pyrido[4,3-b]indole-4-carboxamide

1-[3-(5-fluoro-3-oxo-1H-isoindol-2-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-5H-pyrido[4,3-b]indole-4-carboxamide (PubChem CID 70650987) has the molecular formula C30H25FN4O3 and a molecular weight of 508.55 g/mol. Its IUPAC name is 1-[3-(5-fluoro-3-oxo-1H-isoindol-2-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-5H-pyrido[4,3-b]indole-4-carboxamide.

Molecular Properties

Compound Name1-[3-(5-fluoro-3-oxo-1H-isoindol-2-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-5H-pyrido[4,3-b]indole-4-carboxamide
PubChem CID70650987
Molecular FormulaC30H25FN4O3
Molecular Weight508.55 g/mol
Exact Mass508.19
IUPAC Name1-[3-(5-fluoro-3-oxo-1H-isoindol-2-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-5H-pyrido[4,3-b]indole-4-carboxamide
SMILESCc1c(-c2ncc(C(N)=O)c3[nH]c4cc(C(C)(C)O)ccc4c23)cccc1N1Cc2ccc(F)cc2C1=O
InChIInChI=1S/C30H25FN4O3/c1-15-19(5-4-6-24(15)35-14-16-7-9-18(31)12-21(16)29(35)37)26-25-20-10-8-17(30(2,3)38)11-23(20)34-27(25)22(13-33-26)28(32)36/h4-13,34,38H,14H2,1-3H3,(H2,32,36)
InChIKeyXMVVLKPSKPFQII-UHFFFAOYSA-N
XLogP5.32
TPSA112.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.55
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-fluoro-3-oxo-1H-isoindol-2-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-5H-pyrido[4,3-b]indole-4-carboxamide?
The IUPAC name of 1-[3-(5-fluoro-3-oxo-1H-isoindol-2-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-5H-pyrido[4,3-b]indole-4-carboxamide (CID 70650987) is 1-[3-(5-fluoro-3-oxo-1H-isoindol-2-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-5H-pyrido[4,3-b]indole-4-carboxamide.
What is the SMILES notation for 1-[3-(5-fluoro-3-oxo-1H-isoindol-2-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-5H-pyrido[4,3-b]indole-4-carboxamide?
The canonical SMILES for 1-[3-(5-fluoro-3-oxo-1H-isoindol-2-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-5H-pyrido[4,3-b]indole-4-carboxamide is Cc1c(-c2ncc(C(N)=O)c3[nH]c4cc(C(C)(C)O)ccc4c23)cccc1N1Cc2ccc(F)cc2C1=O.
What is the InChIKey of 1-[3-(5-fluoro-3-oxo-1H-isoindol-2-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-5H-pyrido[4,3-b]indole-4-carboxamide?
The InChIKey is XMVVLKPSKPFQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25FN4O3/c1-15-19(5-4-6-24(15)35-14-16-7-9-18(31)12-21(16)29(35)37)26-25-20-10-8-17(30(2,3)38)11-23(20)34-27(25)22(13-33-26)28(32)36/h4-13,34,38H,14H2,1-3H3,(H2,32,36).
What are the key properties of 1-[3-(5-fluoro-3-oxo-1H-isoindol-2-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-5H-pyrido[4,3-b]indole-4-carboxamide?
1-[3-(5-fluoro-3-oxo-1H-isoindol-2-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-5H-pyrido[4,3-b]indole-4-carboxamide has a molecular weight of 508.55 g/mol, XLogP of 5.32, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-fluoro-3-oxo-1H-isoindol-2-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-5H-pyrido[4,3-b]indole-4-carboxamide is sourced from PubChem (CID 70650987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).