[2-(3,4-dichlorophenyl)-2-[2-(5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)ethyl]morpholin-4-yl]-phenylmethanone

C31H31Cl2N3O2 — CID 44528982

IUPAC[2-(3,4-dichlorophenyl)-2-[2-(5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)ethyl]morpholin-4-yl]-phenylmethanone
SMILESCn1c2c(c3ccccc31)CN(CCC1(c3ccc(Cl)c(Cl)c3)CN(C(=O)c3ccccc3)CCO1)CC2
InChIInChI=1S/C31H31Cl2N3O2/c1-34-28-10-6-5-9-24(28)25-20-35(15-13-29(25)34)16-14-31(23-11-12-26(32)27(33)19-23)21-36(17-18-38-31)30(37)22-7-3-2-4-8-22/h2-12,19H,13-18,20-21H2,1H3
InChIKeyIQXWGZKFNGUKSB-UHFFFAOYSA-N
MW548.51 g/mol
LogP6.30
Rot. Bonds5

About [2-(3,4-dichlorophenyl)-2-[2-(5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)ethyl]morpholin-4-yl]-phenylmethanone

[2-(3,4-dichlorophenyl)-2-[2-(5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)ethyl]morpholin-4-yl]-phenylmethanone (PubChem CID 44528982) has the molecular formula C31H31Cl2N3O2 and a molecular weight of 548.51 g/mol. Its IUPAC name is [2-(3,4-dichlorophenyl)-2-[2-(5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)ethyl]morpholin-4-yl]-phenylmethanone.

Molecular Properties

Compound Name[2-(3,4-dichlorophenyl)-2-[2-(5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)ethyl]morpholin-4-yl]-phenylmethanone
PubChem CID44528982
Molecular FormulaC31H31Cl2N3O2
Molecular Weight548.51 g/mol
Exact Mass547.18
IUPAC Name[2-(3,4-dichlorophenyl)-2-[2-(5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)ethyl]morpholin-4-yl]-phenylmethanone
SMILESCn1c2c(c3ccccc31)CN(CCC1(c3ccc(Cl)c(Cl)c3)CN(C(=O)c3ccccc3)CCO1)CC2
InChIInChI=1S/C31H31Cl2N3O2/c1-34-28-10-6-5-9-24(28)25-20-35(15-13-29(25)34)16-14-31(23-11-12-26(32)27(33)19-23)21-36(17-18-38-31)30(37)22-7-3-2-4-8-22/h2-12,19H,13-18,20-21H2,1H3
InChIKeyIQXWGZKFNGUKSB-UHFFFAOYSA-N
XLogP6.30
TPSA37.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.51
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [2-(3,4-dichlorophenyl)-2-[2-(5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)ethyl]morpholin-4-yl]-phenylmethanone?
The IUPAC name of [2-(3,4-dichlorophenyl)-2-[2-(5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)ethyl]morpholin-4-yl]-phenylmethanone (CID 44528982) is [2-(3,4-dichlorophenyl)-2-[2-(5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)ethyl]morpholin-4-yl]-phenylmethanone.
What is the SMILES notation for [2-(3,4-dichlorophenyl)-2-[2-(5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)ethyl]morpholin-4-yl]-phenylmethanone?
The canonical SMILES for [2-(3,4-dichlorophenyl)-2-[2-(5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)ethyl]morpholin-4-yl]-phenylmethanone is Cn1c2c(c3ccccc31)CN(CCC1(c3ccc(Cl)c(Cl)c3)CN(C(=O)c3ccccc3)CCO1)CC2.
What is the InChIKey of [2-(3,4-dichlorophenyl)-2-[2-(5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)ethyl]morpholin-4-yl]-phenylmethanone?
The InChIKey is IQXWGZKFNGUKSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31Cl2N3O2/c1-34-28-10-6-5-9-24(28)25-20-35(15-13-29(25)34)16-14-31(23-11-12-26(32)27(33)19-23)21-36(17-18-38-31)30(37)22-7-3-2-4-8-22/h2-12,19H,13-18,20-21H2,1H3.
What are the key properties of [2-(3,4-dichlorophenyl)-2-[2-(5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)ethyl]morpholin-4-yl]-phenylmethanone?
[2-(3,4-dichlorophenyl)-2-[2-(5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)ethyl]morpholin-4-yl]-phenylmethanone has a molecular weight of 548.51 g/mol, XLogP of 6.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dichlorophenyl)-2-[2-(5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)ethyl]morpholin-4-yl]-phenylmethanone is sourced from PubChem (CID 44528982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).