6-chloro-3-fluoro-4-(1-prop-2-enoyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)-9H-carbazole-1-carboxamide

C23H22ClFN4O2 — CID 130362458

IUPAC6-chloro-3-fluoro-4-(1-prop-2-enoyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)-9H-carbazole-1-carboxamide
SMILESC=CC(=O)N1CCCC2CN(c3c(F)cc(C(N)=O)c4[nH]c5ccc(Cl)cc5c34)CC21
InChIInChI=1S/C23H22ClFN4O2/c1-2-19(30)29-7-3-4-12-10-28(11-18(12)29)22-16(25)9-15(23(26)31)21-20(22)14-8-13(24)5-6-17(14)27-21/h2,5-6,8-9,12,18,27H,1,3-4,7,10-11H2,(H2,26,31)
InChIKeyFCFAWSXCTCBSBZ-UHFFFAOYSA-N
MW440.91 g/mol
LogP3.83
Rot. Bonds3

About 6-chloro-3-fluoro-4-(1-prop-2-enoyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)-9H-carbazole-1-carboxamide

6-chloro-3-fluoro-4-(1-prop-2-enoyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)-9H-carbazole-1-carboxamide (PubChem CID 130362458) has the molecular formula C23H22ClFN4O2 and a molecular weight of 440.91 g/mol. Its IUPAC name is 6-chloro-3-fluoro-4-(1-prop-2-enoyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)-9H-carbazole-1-carboxamide.

Molecular Properties

Compound Name6-chloro-3-fluoro-4-(1-prop-2-enoyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)-9H-carbazole-1-carboxamide
PubChem CID130362458
Molecular FormulaC23H22ClFN4O2
Molecular Weight440.91 g/mol
Exact Mass440.14
IUPAC Name6-chloro-3-fluoro-4-(1-prop-2-enoyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)-9H-carbazole-1-carboxamide
SMILESC=CC(=O)N1CCCC2CN(c3c(F)cc(C(N)=O)c4[nH]c5ccc(Cl)cc5c34)CC21
InChIInChI=1S/C23H22ClFN4O2/c1-2-19(30)29-7-3-4-12-10-28(11-18(12)29)22-16(25)9-15(23(26)31)21-20(22)14-8-13(24)5-6-17(14)27-21/h2,5-6,8-9,12,18,27H,1,3-4,7,10-11H2,(H2,26,31)
InChIKeyFCFAWSXCTCBSBZ-UHFFFAOYSA-N
XLogP3.83
TPSA82.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.91
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-fluoro-4-(1-prop-2-enoyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)-9H-carbazole-1-carboxamide?
The IUPAC name of 6-chloro-3-fluoro-4-(1-prop-2-enoyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)-9H-carbazole-1-carboxamide (CID 130362458) is 6-chloro-3-fluoro-4-(1-prop-2-enoyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)-9H-carbazole-1-carboxamide.
What is the SMILES notation for 6-chloro-3-fluoro-4-(1-prop-2-enoyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)-9H-carbazole-1-carboxamide?
The canonical SMILES for 6-chloro-3-fluoro-4-(1-prop-2-enoyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)-9H-carbazole-1-carboxamide is C=CC(=O)N1CCCC2CN(c3c(F)cc(C(N)=O)c4[nH]c5ccc(Cl)cc5c34)CC21.
What is the InChIKey of 6-chloro-3-fluoro-4-(1-prop-2-enoyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)-9H-carbazole-1-carboxamide?
The InChIKey is FCFAWSXCTCBSBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN4O2/c1-2-19(30)29-7-3-4-12-10-28(11-18(12)29)22-16(25)9-15(23(26)31)21-20(22)14-8-13(24)5-6-17(14)27-21/h2,5-6,8-9,12,18,27H,1,3-4,7,10-11H2,(H2,26,31).
What are the key properties of 6-chloro-3-fluoro-4-(1-prop-2-enoyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)-9H-carbazole-1-carboxamide?
6-chloro-3-fluoro-4-(1-prop-2-enoyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)-9H-carbazole-1-carboxamide has a molecular weight of 440.91 g/mol, XLogP of 3.83, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-fluoro-4-(1-prop-2-enoyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)-9H-carbazole-1-carboxamide is sourced from PubChem (CID 130362458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).