N-[4-[3-(1H-indol-2-yl)phenyl]phenyl]-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide

C33H30N6O — CID 86577945

IUPACN-[4-[3-(1H-indol-2-yl)phenyl]phenyl]-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
SMILESCc1c[nH]c2ncnc(N3CCC(C(=O)Nc4ccc(-c5cccc(-c6cc7ccccc7[nH]6)c5)cc4)CC3)c12
InChIInChI=1S/C33H30N6O/c1-21-19-34-31-30(21)32(36-20-35-31)39-15-13-23(14-16-39)33(40)37-27-11-9-22(10-12-27)24-6-4-7-25(17-24)29-18-26-5-2-3-8-28(26)38-29/h2-12,17-20,23,38H,13-16H2,1H3,(H,37,40)(H,34,35,36)
InChIKeyAUEHVJWAVAKYBZ-UHFFFAOYSA-N
MW526.64 g/mol
LogP6.94
Rot. Bonds5

About N-[4-[3-(1H-indol-2-yl)phenyl]phenyl]-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide

N-[4-[3-(1H-indol-2-yl)phenyl]phenyl]-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide (PubChem CID 86577945) has the molecular formula C33H30N6O and a molecular weight of 526.64 g/mol. Its IUPAC name is N-[4-[3-(1H-indol-2-yl)phenyl]phenyl]-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[4-[3-(1H-indol-2-yl)phenyl]phenyl]-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
PubChem CID86577945
Molecular FormulaC33H30N6O
Molecular Weight526.64 g/mol
Exact Mass526.25
IUPAC NameN-[4-[3-(1H-indol-2-yl)phenyl]phenyl]-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
SMILESCc1c[nH]c2ncnc(N3CCC(C(=O)Nc4ccc(-c5cccc(-c6cc7ccccc7[nH]6)c5)cc4)CC3)c12
InChIInChI=1S/C33H30N6O/c1-21-19-34-31-30(21)32(36-20-35-31)39-15-13-23(14-16-39)33(40)37-27-11-9-22(10-12-27)24-6-4-7-25(17-24)29-18-26-5-2-3-8-28(26)38-29/h2-12,17-20,23,38H,13-16H2,1H3,(H,37,40)(H,34,35,36)
InChIKeyAUEHVJWAVAKYBZ-UHFFFAOYSA-N
XLogP6.94
TPSA89.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.64
LogP ≤ 56.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[4-[3-(1H-indol-2-yl)phenyl]phenyl]-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(1H-indol-2-yl)phenyl]phenyl]-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?
The IUPAC name of N-[4-[3-(1H-indol-2-yl)phenyl]phenyl]-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide (CID 86577945) is N-[4-[3-(1H-indol-2-yl)phenyl]phenyl]-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide.
What is the SMILES notation for N-[4-[3-(1H-indol-2-yl)phenyl]phenyl]-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?
The canonical SMILES for N-[4-[3-(1H-indol-2-yl)phenyl]phenyl]-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide is Cc1c[nH]c2ncnc(N3CCC(C(=O)Nc4ccc(-c5cccc(-c6cc7ccccc7[nH]6)c5)cc4)CC3)c12.
What is the InChIKey of N-[4-[3-(1H-indol-2-yl)phenyl]phenyl]-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?
The InChIKey is AUEHVJWAVAKYBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N6O/c1-21-19-34-31-30(21)32(36-20-35-31)39-15-13-23(14-16-39)33(40)37-27-11-9-22(10-12-27)24-6-4-7-25(17-24)29-18-26-5-2-3-8-28(26)38-29/h2-12,17-20,23,38H,13-16H2,1H3,(H,37,40)(H,34,35,36).
What are the key properties of N-[4-[3-(1H-indol-2-yl)phenyl]phenyl]-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?
N-[4-[3-(1H-indol-2-yl)phenyl]phenyl]-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide has a molecular weight of 526.64 g/mol, XLogP of 6.94, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(1H-indol-2-yl)phenyl]phenyl]-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide is sourced from PubChem (CID 86577945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).