propan-2-yl 9-[(2,5-dichlorophenyl)methyl]-4-(methoxymethyl)pyrido[3,4-b]indole-3-carboxylate

C24H22Cl2N2O3 — CID 22888323

IUPACpropan-2-yl 9-[(2,5-dichlorophenyl)methyl]-4-(methoxymethyl)pyrido[3,4-b]indole-3-carboxylate
SMILESCOCc1c(C(=O)OC(C)C)ncc2c1c1ccccc1n2Cc1cc(Cl)ccc1Cl
InChIInChI=1S/C24H22Cl2N2O3/c1-14(2)31-24(29)23-18(13-30-3)22-17-6-4-5-7-20(17)28(21(22)11-27-23)12-15-10-16(25)8-9-19(15)26/h4-11,14H,12-13H2,1-3H3
InChIKeyFUIIJBVIUYFIJV-UHFFFAOYSA-N
MW457.36 g/mol
LogP6.26
Rot. Bonds6

About propan-2-yl 9-[(2,5-dichlorophenyl)methyl]-4-(methoxymethyl)pyrido[3,4-b]indole-3-carboxylate

propan-2-yl 9-[(2,5-dichlorophenyl)methyl]-4-(methoxymethyl)pyrido[3,4-b]indole-3-carboxylate (PubChem CID 22888323) has the molecular formula C24H22Cl2N2O3 and a molecular weight of 457.36 g/mol. Its IUPAC name is propan-2-yl 9-[(2,5-dichlorophenyl)methyl]-4-(methoxymethyl)pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 9-[(2,5-dichlorophenyl)methyl]-4-(methoxymethyl)pyrido[3,4-b]indole-3-carboxylate
PubChem CID22888323
Molecular FormulaC24H22Cl2N2O3
Molecular Weight457.36 g/mol
Exact Mass456.10
IUPAC Namepropan-2-yl 9-[(2,5-dichlorophenyl)methyl]-4-(methoxymethyl)pyrido[3,4-b]indole-3-carboxylate
SMILESCOCc1c(C(=O)OC(C)C)ncc2c1c1ccccc1n2Cc1cc(Cl)ccc1Cl
InChIInChI=1S/C24H22Cl2N2O3/c1-14(2)31-24(29)23-18(13-30-3)22-17-6-4-5-7-20(17)28(21(22)11-27-23)12-15-10-16(25)8-9-19(15)26/h4-11,14H,12-13H2,1-3H3
InChIKeyFUIIJBVIUYFIJV-UHFFFAOYSA-N
XLogP6.26
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.36
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 9-[(2,5-dichlorophenyl)methyl]-4-(methoxymethyl)pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of propan-2-yl 9-[(2,5-dichlorophenyl)methyl]-4-(methoxymethyl)pyrido[3,4-b]indole-3-carboxylate (CID 22888323) is propan-2-yl 9-[(2,5-dichlorophenyl)methyl]-4-(methoxymethyl)pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for propan-2-yl 9-[(2,5-dichlorophenyl)methyl]-4-(methoxymethyl)pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for propan-2-yl 9-[(2,5-dichlorophenyl)methyl]-4-(methoxymethyl)pyrido[3,4-b]indole-3-carboxylate is COCc1c(C(=O)OC(C)C)ncc2c1c1ccccc1n2Cc1cc(Cl)ccc1Cl.
What is the InChIKey of propan-2-yl 9-[(2,5-dichlorophenyl)methyl]-4-(methoxymethyl)pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is FUIIJBVIUYFIJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2N2O3/c1-14(2)31-24(29)23-18(13-30-3)22-17-6-4-5-7-20(17)28(21(22)11-27-23)12-15-10-16(25)8-9-19(15)26/h4-11,14H,12-13H2,1-3H3.
What are the key properties of propan-2-yl 9-[(2,5-dichlorophenyl)methyl]-4-(methoxymethyl)pyrido[3,4-b]indole-3-carboxylate?
propan-2-yl 9-[(2,5-dichlorophenyl)methyl]-4-(methoxymethyl)pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 457.36 g/mol, XLogP of 6.26, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 9-[(2,5-dichlorophenyl)methyl]-4-(methoxymethyl)pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 22888323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).