3-[(1R,3R)-1-[2-chloro-5-[2-(3-fluoropropylamino)ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol

C26H31ClF3N3O2 — CID 135277062

IUPAC3-[(1R,3R)-1-[2-chloro-5-[2-(3-fluoropropylamino)ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cc(OCCNCCCF)ccc2Cl)N1CC(F)(F)CO
InChIInChI=1S/C26H31ClF3N3O2/c1-17-13-20-19-5-2-3-6-23(19)32-24(20)25(33(17)15-26(29,30)16-34)21-14-18(7-8-22(21)27)35-12-11-31-10-4-9-28/h2-3,5-8,14,17,25,31-32,34H,4,9-13,15-16H2,1H3/t17-,25-/m1/s1
InChIKeySDKAQMVPMOVEBU-CRICUBBOSA-N
MW510.00 g/mol
LogP5.11
Rot. Bonds11

About 3-[(1R,3R)-1-[2-chloro-5-[2-(3-fluoropropylamino)ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol

3-[(1R,3R)-1-[2-chloro-5-[2-(3-fluoropropylamino)ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol (PubChem CID 135277062) has the molecular formula C26H31ClF3N3O2 and a molecular weight of 510.00 g/mol. Its IUPAC name is 3-[(1R,3R)-1-[2-chloro-5-[2-(3-fluoropropylamino)ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol.

Molecular Properties

Compound Name3-[(1R,3R)-1-[2-chloro-5-[2-(3-fluoropropylamino)ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol
PubChem CID135277062
Molecular FormulaC26H31ClF3N3O2
Molecular Weight510.00 g/mol
Exact Mass509.21
IUPAC Name3-[(1R,3R)-1-[2-chloro-5-[2-(3-fluoropropylamino)ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cc(OCCNCCCF)ccc2Cl)N1CC(F)(F)CO
InChIInChI=1S/C26H31ClF3N3O2/c1-17-13-20-19-5-2-3-6-23(19)32-24(20)25(33(17)15-26(29,30)16-34)21-14-18(7-8-22(21)27)35-12-11-31-10-4-9-28/h2-3,5-8,14,17,25,31-32,34H,4,9-13,15-16H2,1H3/t17-,25-/m1/s1
InChIKeySDKAQMVPMOVEBU-CRICUBBOSA-N
XLogP5.11
TPSA60.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.00
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[(1R,3R)-1-[2-chloro-5-[2-(3-fluoropropylamino)ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,3R)-1-[2-chloro-5-[2-(3-fluoropropylamino)ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol?
The IUPAC name of 3-[(1R,3R)-1-[2-chloro-5-[2-(3-fluoropropylamino)ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol (CID 135277062) is 3-[(1R,3R)-1-[2-chloro-5-[2-(3-fluoropropylamino)ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol.
What is the SMILES notation for 3-[(1R,3R)-1-[2-chloro-5-[2-(3-fluoropropylamino)ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol?
The canonical SMILES for 3-[(1R,3R)-1-[2-chloro-5-[2-(3-fluoropropylamino)ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cc(OCCNCCCF)ccc2Cl)N1CC(F)(F)CO.
What is the InChIKey of 3-[(1R,3R)-1-[2-chloro-5-[2-(3-fluoropropylamino)ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol?
The InChIKey is SDKAQMVPMOVEBU-CRICUBBOSA-N. The full InChI is InChI=1S/C26H31ClF3N3O2/c1-17-13-20-19-5-2-3-6-23(19)32-24(20)25(33(17)15-26(29,30)16-34)21-14-18(7-8-22(21)27)35-12-11-31-10-4-9-28/h2-3,5-8,14,17,25,31-32,34H,4,9-13,15-16H2,1H3/t17-,25-/m1/s1.
What are the key properties of 3-[(1R,3R)-1-[2-chloro-5-[2-(3-fluoropropylamino)ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol?
3-[(1R,3R)-1-[2-chloro-5-[2-(3-fluoropropylamino)ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol has a molecular weight of 510.00 g/mol, XLogP of 5.11, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,3R)-1-[2-chloro-5-[2-(3-fluoropropylamino)ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol is sourced from PubChem (CID 135277062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).