2-cyclopentyl-N-[(4-methoxyphenyl)methyl]-2-[4-(pyrimido[4,5-b]indol-9-ylmethyl)phenyl]acetamide

C32H32N4O2 — CID 142034957

IUPAC2-cyclopentyl-N-[(4-methoxyphenyl)methyl]-2-[4-(pyrimido[4,5-b]indol-9-ylmethyl)phenyl]acetamide
SMILESCOc1ccc(CNC(=O)C(c2ccc(Cn3c4ccccc4c4cncnc43)cc2)C2CCCC2)cc1
InChIInChI=1S/C32H32N4O2/c1-38-26-16-12-22(13-17-26)18-34-32(37)30(24-6-2-3-7-24)25-14-10-23(11-15-25)20-36-29-9-5-4-8-27(29)28-19-33-21-35-31(28)36/h4-5,8-17,19,21,24,30H,2-3,6-7,18,20H2,1H3,(H,34,37)
InChIKeySWVCEDDSYZGLPK-UHFFFAOYSA-N
MW504.63 g/mol
LogP6.23
Rot. Bonds8

About 2-cyclopentyl-N-[(4-methoxyphenyl)methyl]-2-[4-(pyrimido[4,5-b]indol-9-ylmethyl)phenyl]acetamide

2-cyclopentyl-N-[(4-methoxyphenyl)methyl]-2-[4-(pyrimido[4,5-b]indol-9-ylmethyl)phenyl]acetamide (PubChem CID 142034957) has the molecular formula C32H32N4O2 and a molecular weight of 504.63 g/mol. Its IUPAC name is 2-cyclopentyl-N-[(4-methoxyphenyl)methyl]-2-[4-(pyrimido[4,5-b]indol-9-ylmethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-cyclopentyl-N-[(4-methoxyphenyl)methyl]-2-[4-(pyrimido[4,5-b]indol-9-ylmethyl)phenyl]acetamide
PubChem CID142034957
Molecular FormulaC32H32N4O2
Molecular Weight504.63 g/mol
Exact Mass504.25
IUPAC Name2-cyclopentyl-N-[(4-methoxyphenyl)methyl]-2-[4-(pyrimido[4,5-b]indol-9-ylmethyl)phenyl]acetamide
SMILESCOc1ccc(CNC(=O)C(c2ccc(Cn3c4ccccc4c4cncnc43)cc2)C2CCCC2)cc1
InChIInChI=1S/C32H32N4O2/c1-38-26-16-12-22(13-17-26)18-34-32(37)30(24-6-2-3-7-24)25-14-10-23(11-15-25)20-36-29-9-5-4-8-27(29)28-19-33-21-35-31(28)36/h4-5,8-17,19,21,24,30H,2-3,6-7,18,20H2,1H3,(H,34,37)
InChIKeySWVCEDDSYZGLPK-UHFFFAOYSA-N
XLogP6.23
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.63
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-N-[(4-methoxyphenyl)methyl]-2-[4-(pyrimido[4,5-b]indol-9-ylmethyl)phenyl]acetamide?
The IUPAC name of 2-cyclopentyl-N-[(4-methoxyphenyl)methyl]-2-[4-(pyrimido[4,5-b]indol-9-ylmethyl)phenyl]acetamide (CID 142034957) is 2-cyclopentyl-N-[(4-methoxyphenyl)methyl]-2-[4-(pyrimido[4,5-b]indol-9-ylmethyl)phenyl]acetamide.
What is the SMILES notation for 2-cyclopentyl-N-[(4-methoxyphenyl)methyl]-2-[4-(pyrimido[4,5-b]indol-9-ylmethyl)phenyl]acetamide?
The canonical SMILES for 2-cyclopentyl-N-[(4-methoxyphenyl)methyl]-2-[4-(pyrimido[4,5-b]indol-9-ylmethyl)phenyl]acetamide is COc1ccc(CNC(=O)C(c2ccc(Cn3c4ccccc4c4cncnc43)cc2)C2CCCC2)cc1.
What is the InChIKey of 2-cyclopentyl-N-[(4-methoxyphenyl)methyl]-2-[4-(pyrimido[4,5-b]indol-9-ylmethyl)phenyl]acetamide?
The InChIKey is SWVCEDDSYZGLPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N4O2/c1-38-26-16-12-22(13-17-26)18-34-32(37)30(24-6-2-3-7-24)25-14-10-23(11-15-25)20-36-29-9-5-4-8-27(29)28-19-33-21-35-31(28)36/h4-5,8-17,19,21,24,30H,2-3,6-7,18,20H2,1H3,(H,34,37).
What are the key properties of 2-cyclopentyl-N-[(4-methoxyphenyl)methyl]-2-[4-(pyrimido[4,5-b]indol-9-ylmethyl)phenyl]acetamide?
2-cyclopentyl-N-[(4-methoxyphenyl)methyl]-2-[4-(pyrimido[4,5-b]indol-9-ylmethyl)phenyl]acetamide has a molecular weight of 504.63 g/mol, XLogP of 6.23, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-N-[(4-methoxyphenyl)methyl]-2-[4-(pyrimido[4,5-b]indol-9-ylmethyl)phenyl]acetamide is sourced from PubChem (CID 142034957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).