6-chloro-1-(1H-indol-3-ylmethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

C20H18ClN3 — CID 3045965

IUPAC6-chloro-1-(1H-indol-3-ylmethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESClc1ccc2[nH]c3c(c2c1)CCNC3Cc1c[nH]c2ccccc12
InChIInChI=1S/C20H18ClN3/c21-13-5-6-18-16(10-13)15-7-8-22-19(20(15)24-18)9-12-11-23-17-4-2-1-3-14(12)17/h1-6,10-11,19,22-24H,7-9H2
InChIKeyVCNPCBHFMRPNLI-UHFFFAOYSA-N
MW335.84 g/mol
LogP4.73
Rot. Bonds2

About 6-chloro-1-(1H-indol-3-ylmethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

6-chloro-1-(1H-indol-3-ylmethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (PubChem CID 3045965) has the molecular formula C20H18ClN3 and a molecular weight of 335.84 g/mol. Its IUPAC name is 6-chloro-1-(1H-indol-3-ylmethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name6-chloro-1-(1H-indol-3-ylmethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
PubChem CID3045965
Molecular FormulaC20H18ClN3
Molecular Weight335.84 g/mol
Exact Mass335.12
IUPAC Name6-chloro-1-(1H-indol-3-ylmethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESClc1ccc2[nH]c3c(c2c1)CCNC3Cc1c[nH]c2ccccc12
InChIInChI=1S/C20H18ClN3/c21-13-5-6-18-16(10-13)15-7-8-22-19(20(15)24-18)9-12-11-23-17-4-2-1-3-14(12)17/h1-6,10-11,19,22-24H,7-9H2
InChIKeyVCNPCBHFMRPNLI-UHFFFAOYSA-N
XLogP4.73
TPSA43.61 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.84
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-(1H-indol-3-ylmethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The IUPAC name of 6-chloro-1-(1H-indol-3-ylmethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (CID 3045965) is 6-chloro-1-(1H-indol-3-ylmethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.
What is the SMILES notation for 6-chloro-1-(1H-indol-3-ylmethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The canonical SMILES for 6-chloro-1-(1H-indol-3-ylmethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is Clc1ccc2[nH]c3c(c2c1)CCNC3Cc1c[nH]c2ccccc12.
What is the InChIKey of 6-chloro-1-(1H-indol-3-ylmethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The InChIKey is VCNPCBHFMRPNLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3/c21-13-5-6-18-16(10-13)15-7-8-22-19(20(15)24-18)9-12-11-23-17-4-2-1-3-14(12)17/h1-6,10-11,19,22-24H,7-9H2.
What are the key properties of 6-chloro-1-(1H-indol-3-ylmethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
6-chloro-1-(1H-indol-3-ylmethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole has a molecular weight of 335.84 g/mol, XLogP of 4.73, 2 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-(1H-indol-3-ylmethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 3045965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).