3-fluoro-4-[3-[formyl(methyl)amino]-2-methylphenyl]-7-propan-2-yl-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide

C25H28FN3O2 — CID 129236991

IUPAC3-fluoro-4-[3-[formyl(methyl)amino]-2-methylphenyl]-7-propan-2-yl-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide
SMILESCc1c(-c2c(F)cc(C(N)=O)c3[nH]c4c(c23)CCC(C(C)C)C4)cccc1N(C)C=O
InChIInChI=1S/C25H28FN3O2/c1-13(2)15-8-9-17-20(10-15)28-24-18(25(27)31)11-19(26)22(23(17)24)16-6-5-7-21(14(16)3)29(4)12-30/h5-7,11-13,15,28H,8-10H2,1-4H3,(H2,27,31)
InChIKeyVREHJAIYKGNZJC-UHFFFAOYSA-N
MW421.52 g/mol
LogP4.73
Rot. Bonds5

About 3-fluoro-4-[3-[formyl(methyl)amino]-2-methylphenyl]-7-propan-2-yl-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide

3-fluoro-4-[3-[formyl(methyl)amino]-2-methylphenyl]-7-propan-2-yl-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide (PubChem CID 129236991) has the molecular formula C25H28FN3O2 and a molecular weight of 421.52 g/mol. Its IUPAC name is 3-fluoro-4-[3-[formyl(methyl)amino]-2-methylphenyl]-7-propan-2-yl-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide.

Molecular Properties

Compound Name3-fluoro-4-[3-[formyl(methyl)amino]-2-methylphenyl]-7-propan-2-yl-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide
PubChem CID129236991
Molecular FormulaC25H28FN3O2
Molecular Weight421.52 g/mol
Exact Mass421.22
IUPAC Name3-fluoro-4-[3-[formyl(methyl)amino]-2-methylphenyl]-7-propan-2-yl-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide
SMILESCc1c(-c2c(F)cc(C(N)=O)c3[nH]c4c(c23)CCC(C(C)C)C4)cccc1N(C)C=O
InChIInChI=1S/C25H28FN3O2/c1-13(2)15-8-9-17-20(10-15)28-24-18(25(27)31)11-19(26)22(23(17)24)16-6-5-7-21(14(16)3)29(4)12-30/h5-7,11-13,15,28H,8-10H2,1-4H3,(H2,27,31)
InChIKeyVREHJAIYKGNZJC-UHFFFAOYSA-N
XLogP4.73
TPSA79.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[3-[formyl(methyl)amino]-2-methylphenyl]-7-propan-2-yl-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide?
The IUPAC name of 3-fluoro-4-[3-[formyl(methyl)amino]-2-methylphenyl]-7-propan-2-yl-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide (CID 129236991) is 3-fluoro-4-[3-[formyl(methyl)amino]-2-methylphenyl]-7-propan-2-yl-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide.
What is the SMILES notation for 3-fluoro-4-[3-[formyl(methyl)amino]-2-methylphenyl]-7-propan-2-yl-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide?
The canonical SMILES for 3-fluoro-4-[3-[formyl(methyl)amino]-2-methylphenyl]-7-propan-2-yl-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide is Cc1c(-c2c(F)cc(C(N)=O)c3[nH]c4c(c23)CCC(C(C)C)C4)cccc1N(C)C=O.
What is the InChIKey of 3-fluoro-4-[3-[formyl(methyl)amino]-2-methylphenyl]-7-propan-2-yl-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide?
The InChIKey is VREHJAIYKGNZJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O2/c1-13(2)15-8-9-17-20(10-15)28-24-18(25(27)31)11-19(26)22(23(17)24)16-6-5-7-21(14(16)3)29(4)12-30/h5-7,11-13,15,28H,8-10H2,1-4H3,(H2,27,31).
What are the key properties of 3-fluoro-4-[3-[formyl(methyl)amino]-2-methylphenyl]-7-propan-2-yl-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide?
3-fluoro-4-[3-[formyl(methyl)amino]-2-methylphenyl]-7-propan-2-yl-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide has a molecular weight of 421.52 g/mol, XLogP of 4.73, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[3-[formyl(methyl)amino]-2-methylphenyl]-7-propan-2-yl-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide is sourced from PubChem (CID 129236991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).