(1-methylcyclopropyl)methyl 1-[4-[2,2-bis(hydroxymethyl)butoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C29H35ClN2O5 — CID 77457769

About (1-methylcyclopropyl)methyl 1-[4-[2,2-bis(hydroxymethyl)butoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

(1-methylcyclopropyl)methyl 1-[4-[2,2-bis(hydroxymethyl)butoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 77457769) has the molecular formula C29H35ClN2O5 and a molecular weight of 527.06 g/mol. Its IUPAC name is (1-methylcyclopropyl)methyl 1-[4-[2,2-bis(hydroxymethyl)butoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

• Compound Name: (1-methylcyclopropyl)methyl 1-[4-[2,2-bis(hydroxymethyl)butoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• PubChem CID: 77457769
• Molecular Formula: C29H35ClN2O5
• Molecular Weight: 527.06 g/mol
• Exact Mass: 526.22
• IUPAC Name: (1-methylcyclopropyl)methyl 1-[4-[2,2-bis(hydroxymethyl)butoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• SMILES: CCC(CO)(CO)COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)OCC2(C)CC2)cc1
• InChI: InChI=1S/C29H35ClN2O5/c1-3-29(15-33,16-34)18-36-21-7-4-19(5-8-21)26-25-22(23-14-20(30)6-9-24(23)31-25)10-13-32(26)27(35)37-17-28(2)11-12-28/h4-9,14,26,31,33-34H,3,10-13,15-18H2,1-2H3
• InChIKey: YIQMNJHUXNBKCS-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 95.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.06
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1-methylcyclopropyl)methyl 1-[4-[2,2-bis(hydroxymethyl)butoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The IUPAC name of (1-methylcyclopropyl)methyl 1-[4-[2,2-bis(hydroxymethyl)butoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 77457769) is (1-methylcyclopropyl)methyl 1-[4-[2,2-bis(hydroxymethyl)butoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

What is the SMILES notation for (1-methylcyclopropyl)methyl 1-[4-[2,2-bis(hydroxymethyl)butoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The canonical SMILES for (1-methylcyclopropyl)methyl 1-[4-[2,2-bis(hydroxymethyl)butoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is CCC(CO)(CO)COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)OCC2(C)CC2)cc1.

What is the InChIKey of (1-methylcyclopropyl)methyl 1-[4-[2,2-bis(hydroxymethyl)butoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The InChIKey is YIQMNJHUXNBKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClN2O5/c1-3-29(15-33,16-34)18-36-21-7-4-19(5-8-21)26-25-22(23-14-20(30)6-9-24(23)31-25)10-13-32(26)27(35)37-17-28(2)11-12-28/h4-9,14,26,31,33-34H,3,10-13,15-18H2,1-2H3.

What are the key properties of (1-methylcyclopropyl)methyl 1-[4-[2,2-bis(hydroxymethyl)butoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

(1-methylcyclopropyl)methyl 1-[4-[2,2-bis(hydroxymethyl)butoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 527.06 g/mol, XLogP of 5.47, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1-methylcyclopropyl)methyl 1-[4-[2,2-bis(hydroxymethyl)butoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 77457769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).