N-[4-[chloro(difluoro)methoxy]phenyl]-2,3-dihydroxy-4-propan-2-yl-5-(1H-pyrazol-5-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole-7-carboxamide

C25H25ClF2N4O4 — CID 165163963

About N-[4-[chloro(difluoro)methoxy]phenyl]-2,3-dihydroxy-4-propan-2-yl-5-(1H-pyrazol-5-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole-7-carboxamide

N-[4-[chloro(difluoro)methoxy]phenyl]-2,3-dihydroxy-4-propan-2-yl-5-(1H-pyrazol-5-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole-7-carboxamide (PubChem CID 165163963) has the molecular formula C25H25ClF2N4O4 and a molecular weight of 518.95 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-2,3-dihydroxy-4-propan-2-yl-5-(1H-pyrazol-5-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole-7-carboxamide.

Molecular Properties

• Compound Name: N-[4-[chloro(difluoro)methoxy]phenyl]-2,3-dihydroxy-4-propan-2-yl-5-(1H-pyrazol-5-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole-7-carboxamide
• PubChem CID: 165163963
• Molecular Formula: C25H25ClF2N4O4
• Molecular Weight: 518.95 g/mol
• Exact Mass: 518.15
• IUPAC Name: N-[4-[chloro(difluoro)methoxy]phenyl]-2,3-dihydroxy-4-propan-2-yl-5-(1H-pyrazol-5-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole-7-carboxamide
• SMILES: CC(C)N1c2c(-c3ccn[nH]3)cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc2C2CC(O)C(O)C21
• InChI: InChI=1S/C25H25ClF2N4O4/c1-12(2)32-21-16(17-11-20(33)23(34)22(17)32)9-13(10-18(21)19-7-8-29-31-19)24(35)30-14-3-5-15(6-4-14)36-25(26,27)28/h3-10,12,17,20,22-23,33-34H,11H2,1-2H3,(H,29,31)(H,30,35)
• InChIKey: CZBJEOYAHRMHBE-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 110.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.95
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-2,3-dihydroxy-4-propan-2-yl-5-(1H-pyrazol-5-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole-7-carboxamide?

The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-2,3-dihydroxy-4-propan-2-yl-5-(1H-pyrazol-5-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole-7-carboxamide (CID 165163963) is N-[4-[chloro(difluoro)methoxy]phenyl]-2,3-dihydroxy-4-propan-2-yl-5-(1H-pyrazol-5-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole-7-carboxamide.

What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-2,3-dihydroxy-4-propan-2-yl-5-(1H-pyrazol-5-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole-7-carboxamide?

The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-2,3-dihydroxy-4-propan-2-yl-5-(1H-pyrazol-5-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole-7-carboxamide is CC(C)N1c2c(-c3ccn[nH]3)cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc2C2CC(O)C(O)C21.

What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-2,3-dihydroxy-4-propan-2-yl-5-(1H-pyrazol-5-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole-7-carboxamide?

The InChIKey is CZBJEOYAHRMHBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF2N4O4/c1-12(2)32-21-16(17-11-20(33)23(34)22(17)32)9-13(10-18(21)19-7-8-29-31-19)24(35)30-14-3-5-15(6-4-14)36-25(26,27)28/h3-10,12,17,20,22-23,33-34H,11H2,1-2H3,(H,29,31)(H,30,35).

What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-2,3-dihydroxy-4-propan-2-yl-5-(1H-pyrazol-5-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole-7-carboxamide?

N-[4-[chloro(difluoro)methoxy]phenyl]-2,3-dihydroxy-4-propan-2-yl-5-(1H-pyrazol-5-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole-7-carboxamide has a molecular weight of 518.95 g/mol, XLogP of 4.30, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[chloro(difluoro)methoxy]phenyl]-2,3-dihydroxy-4-propan-2-yl-5-(1H-pyrazol-5-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole-7-carboxamide is sourced from PubChem (CID 165163963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).