3-[C-phenyl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-6-[2-(propan-2-ylamino)pyrimidin-5-yl]-1H-indol-2-ol

C33H34N6O — CID 135927202

IUPAC3-[C-phenyl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-6-[2-(propan-2-ylamino)pyrimidin-5-yl]-1H-indol-2-ol
SMILESCC(C)Nc1ncc(-c2ccc3c(/C(=N/c4ccc(CN5CCCC5)cc4)c4ccccc4)c(O)[nH]c3c2)cn1
InChIInChI=1S/C33H34N6O/c1-22(2)36-33-34-19-26(20-35-33)25-12-15-28-29(18-25)38-32(40)30(28)31(24-8-4-3-5-9-24)37-27-13-10-23(11-14-27)21-39-16-6-7-17-39/h3-5,8-15,18-20,22,38,40H,6-7,16-17,21H2,1-2H3,(H,34,35,36)/b37-31+
InChIKeyDOICXYKTTSOYFI-USLOJTSYSA-N
MW530.68 g/mol
LogP6.92
Rot. Bonds8

About 3-[C-phenyl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-6-[2-(propan-2-ylamino)pyrimidin-5-yl]-1H-indol-2-ol

3-[C-phenyl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-6-[2-(propan-2-ylamino)pyrimidin-5-yl]-1H-indol-2-ol (PubChem CID 135927202) has the molecular formula C33H34N6O and a molecular weight of 530.68 g/mol. Its IUPAC name is 3-[C-phenyl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-6-[2-(propan-2-ylamino)pyrimidin-5-yl]-1H-indol-2-ol.

Molecular Properties

Compound Name3-[C-phenyl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-6-[2-(propan-2-ylamino)pyrimidin-5-yl]-1H-indol-2-ol
PubChem CID135927202
Molecular FormulaC33H34N6O
Molecular Weight530.68 g/mol
Exact Mass530.28
IUPAC Name3-[C-phenyl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-6-[2-(propan-2-ylamino)pyrimidin-5-yl]-1H-indol-2-ol
SMILESCC(C)Nc1ncc(-c2ccc3c(/C(=N/c4ccc(CN5CCCC5)cc4)c4ccccc4)c(O)[nH]c3c2)cn1
InChIInChI=1S/C33H34N6O/c1-22(2)36-33-34-19-26(20-35-33)25-12-15-28-29(18-25)38-32(40)30(28)31(24-8-4-3-5-9-24)37-27-13-10-23(11-14-27)21-39-16-6-7-17-39/h3-5,8-15,18-20,22,38,40H,6-7,16-17,21H2,1-2H3,(H,34,35,36)/b37-31+
InChIKeyDOICXYKTTSOYFI-USLOJTSYSA-N
XLogP6.92
TPSA89.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.68
LogP ≤ 56.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[C-phenyl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-6-[2-(propan-2-ylamino)pyrimidin-5-yl]-1H-indol-2-ol?
The IUPAC name of 3-[C-phenyl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-6-[2-(propan-2-ylamino)pyrimidin-5-yl]-1H-indol-2-ol (CID 135927202) is 3-[C-phenyl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-6-[2-(propan-2-ylamino)pyrimidin-5-yl]-1H-indol-2-ol.
What is the SMILES notation for 3-[C-phenyl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-6-[2-(propan-2-ylamino)pyrimidin-5-yl]-1H-indol-2-ol?
The canonical SMILES for 3-[C-phenyl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-6-[2-(propan-2-ylamino)pyrimidin-5-yl]-1H-indol-2-ol is CC(C)Nc1ncc(-c2ccc3c(/C(=N/c4ccc(CN5CCCC5)cc4)c4ccccc4)c(O)[nH]c3c2)cn1.
What is the InChIKey of 3-[C-phenyl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-6-[2-(propan-2-ylamino)pyrimidin-5-yl]-1H-indol-2-ol?
The InChIKey is DOICXYKTTSOYFI-USLOJTSYSA-N. The full InChI is InChI=1S/C33H34N6O/c1-22(2)36-33-34-19-26(20-35-33)25-12-15-28-29(18-25)38-32(40)30(28)31(24-8-4-3-5-9-24)37-27-13-10-23(11-14-27)21-39-16-6-7-17-39/h3-5,8-15,18-20,22,38,40H,6-7,16-17,21H2,1-2H3,(H,34,35,36)/b37-31+.
What are the key properties of 3-[C-phenyl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-6-[2-(propan-2-ylamino)pyrimidin-5-yl]-1H-indol-2-ol?
3-[C-phenyl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-6-[2-(propan-2-ylamino)pyrimidin-5-yl]-1H-indol-2-ol has a molecular weight of 530.68 g/mol, XLogP of 6.92, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[C-phenyl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-6-[2-(propan-2-ylamino)pyrimidin-5-yl]-1H-indol-2-ol is sourced from PubChem (CID 135927202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).