(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5,6,7-trimethoxy-1-methylindol-2-yl)methanone

C24H24ClN3O4 — CID 29136888

IUPAC(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5,6,7-trimethoxy-1-methylindol-2-yl)methanone
SMILESCOc1cc2cc(C(=O)N3CCc4[nH]c5ccc(Cl)cc5c4C3)n(C)c2c(OC)c1OC
InChIInChI=1S/C24H24ClN3O4/c1-27-19(9-13-10-20(30-2)22(31-3)23(32-4)21(13)27)24(29)28-8-7-18-16(12-28)15-11-14(25)5-6-17(15)26-18/h5-6,9-11,26H,7-8,12H2,1-4H3
InChIKeyUPNZVAICBDYULL-UHFFFAOYSA-N
MW453.93 g/mol
LogP4.54
Rot. Bonds4

About (8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5,6,7-trimethoxy-1-methylindol-2-yl)methanone

(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5,6,7-trimethoxy-1-methylindol-2-yl)methanone (PubChem CID 29136888) has the molecular formula C24H24ClN3O4 and a molecular weight of 453.93 g/mol. Its IUPAC name is (8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5,6,7-trimethoxy-1-methylindol-2-yl)methanone.

Molecular Properties

Compound Name(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5,6,7-trimethoxy-1-methylindol-2-yl)methanone
PubChem CID29136888
Molecular FormulaC24H24ClN3O4
Molecular Weight453.93 g/mol
Exact Mass453.15
IUPAC Name(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5,6,7-trimethoxy-1-methylindol-2-yl)methanone
SMILESCOc1cc2cc(C(=O)N3CCc4[nH]c5ccc(Cl)cc5c4C3)n(C)c2c(OC)c1OC
InChIInChI=1S/C24H24ClN3O4/c1-27-19(9-13-10-20(30-2)22(31-3)23(32-4)21(13)27)24(29)28-8-7-18-16(12-28)15-11-14(25)5-6-17(15)26-18/h5-6,9-11,26H,7-8,12H2,1-4H3
InChIKeyUPNZVAICBDYULL-UHFFFAOYSA-N
XLogP4.54
TPSA68.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.93
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5,6,7-trimethoxy-1-methylindol-2-yl)methanone?
The IUPAC name of (8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5,6,7-trimethoxy-1-methylindol-2-yl)methanone (CID 29136888) is (8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5,6,7-trimethoxy-1-methylindol-2-yl)methanone.
What is the SMILES notation for (8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5,6,7-trimethoxy-1-methylindol-2-yl)methanone?
The canonical SMILES for (8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5,6,7-trimethoxy-1-methylindol-2-yl)methanone is COc1cc2cc(C(=O)N3CCc4[nH]c5ccc(Cl)cc5c4C3)n(C)c2c(OC)c1OC.
What is the InChIKey of (8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5,6,7-trimethoxy-1-methylindol-2-yl)methanone?
The InChIKey is UPNZVAICBDYULL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O4/c1-27-19(9-13-10-20(30-2)22(31-3)23(32-4)21(13)27)24(29)28-8-7-18-16(12-28)15-11-14(25)5-6-17(15)26-18/h5-6,9-11,26H,7-8,12H2,1-4H3.
What are the key properties of (8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5,6,7-trimethoxy-1-methylindol-2-yl)methanone?
(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5,6,7-trimethoxy-1-methylindol-2-yl)methanone has a molecular weight of 453.93 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5,6,7-trimethoxy-1-methylindol-2-yl)methanone is sourced from PubChem (CID 29136888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).