tert-butyl N-[1-[[6-chloro-2-[2-[[5-chloro-6-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methyl]pyrrolidin-3-yl]carbamate

C29H35Cl2F3N6O2 — CID 146388152

About tert-butyl N-[1-[[6-chloro-2-[2-[[5-chloro-6-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[1-[[6-chloro-2-[2-[[5-chloro-6-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methyl]pyrrolidin-3-yl]carbamate (PubChem CID 146388152) has the molecular formula C29H35Cl2F3N6O2 and a molecular weight of 627.54 g/mol. Its IUPAC name is tert-butyl N-[1-[[6-chloro-2-[2-[[5-chloro-6-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[6-chloro-2-[2-[[5-chloro-6-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methyl]pyrrolidin-3-yl]carbamate
• PubChem CID: 146388152
• Molecular Formula: C29H35Cl2F3N6O2
• Molecular Weight: 627.54 g/mol
• Exact Mass: 626.22
• IUPAC Name: tert-butyl N-[1-[[6-chloro-2-[2-[[5-chloro-6-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methyl]pyrrolidin-3-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC1CCN(CC2c3[nH]c4ccc(Cl)cc4c3CCN2CCNc2ccc(Cl)c(C(F)(F)F)n2)C1
• InChI: InChI=1S/C29H35Cl2F3N6O2/c1-28(2,3)42-27(41)36-18-8-11-39(15-18)16-23-25-19(20-14-17(30)4-6-22(20)37-25)9-12-40(23)13-10-35-24-7-5-21(31)26(38-24)29(32,33)34/h4-7,14,18,23,37H,8-13,15-16H2,1-3H3,(H,35,38)(H,36,41)
• InChIKey: HBKCMKIIDYKPFD-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 85.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.54
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[6-chloro-2-[2-[[5-chloro-6-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methyl]pyrrolidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[6-chloro-2-[2-[[5-chloro-6-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methyl]pyrrolidin-3-yl]carbamate (CID 146388152) is tert-butyl N-[1-[[6-chloro-2-[2-[[5-chloro-6-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methyl]pyrrolidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[6-chloro-2-[2-[[5-chloro-6-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methyl]pyrrolidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[6-chloro-2-[2-[[5-chloro-6-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methyl]pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(CC2c3[nH]c4ccc(Cl)cc4c3CCN2CCNc2ccc(Cl)c(C(F)(F)F)n2)C1.

What is the InChIKey of tert-butyl N-[1-[[6-chloro-2-[2-[[5-chloro-6-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methyl]pyrrolidin-3-yl]carbamate?

The InChIKey is HBKCMKIIDYKPFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35Cl2F3N6O2/c1-28(2,3)42-27(41)36-18-8-11-39(15-18)16-23-25-19(20-14-17(30)4-6-22(20)37-25)9-12-40(23)13-10-35-24-7-5-21(31)26(38-24)29(32,33)34/h4-7,14,18,23,37H,8-13,15-16H2,1-3H3,(H,35,38)(H,36,41).

What are the key properties of tert-butyl N-[1-[[6-chloro-2-[2-[[5-chloro-6-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methyl]pyrrolidin-3-yl]carbamate?

tert-butyl N-[1-[[6-chloro-2-[2-[[5-chloro-6-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methyl]pyrrolidin-3-yl]carbamate has a molecular weight of 627.54 g/mol, XLogP of 6.50, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[6-chloro-2-[2-[[5-chloro-6-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 146388152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).