1-(3-aminophenyl)-4-[[6-chloro-5-(imidazol-1-ylmethyl)-3,3-dimethyl-2H-indol-1-yl]-hydroxymethyl]pyrrolidin-2-one

C25H28ClN5O2 — CID 123141031

IUPAC1-(3-aminophenyl)-4-[[6-chloro-5-(imidazol-1-ylmethyl)-3,3-dimethyl-2H-indol-1-yl]-hydroxymethyl]pyrrolidin-2-one
SMILESCC1(C)CN(C(O)C2CC(=O)N(c3cccc(N)c3)C2)c2cc(Cl)c(Cn3ccnc3)cc21
InChIInChI=1S/C25H28ClN5O2/c1-25(2)14-31(22-11-21(26)16(8-20(22)25)12-29-7-6-28-15-29)24(33)17-9-23(32)30(13-17)19-5-3-4-18(27)10-19/h3-8,10-11,15,17,24,33H,9,12-14,27H2,1-2H3
InChIKeyBECPEKGDAQHNKH-UHFFFAOYSA-N
MW465.99 g/mol
LogP3.64
Rot. Bonds5

About 1-(3-aminophenyl)-4-[[6-chloro-5-(imidazol-1-ylmethyl)-3,3-dimethyl-2H-indol-1-yl]-hydroxymethyl]pyrrolidin-2-one

1-(3-aminophenyl)-4-[[6-chloro-5-(imidazol-1-ylmethyl)-3,3-dimethyl-2H-indol-1-yl]-hydroxymethyl]pyrrolidin-2-one (PubChem CID 123141031) has the molecular formula C25H28ClN5O2 and a molecular weight of 465.99 g/mol. Its IUPAC name is 1-(3-aminophenyl)-4-[[6-chloro-5-(imidazol-1-ylmethyl)-3,3-dimethyl-2H-indol-1-yl]-hydroxymethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-(3-aminophenyl)-4-[[6-chloro-5-(imidazol-1-ylmethyl)-3,3-dimethyl-2H-indol-1-yl]-hydroxymethyl]pyrrolidin-2-one
PubChem CID123141031
Molecular FormulaC25H28ClN5O2
Molecular Weight465.99 g/mol
Exact Mass465.19
IUPAC Name1-(3-aminophenyl)-4-[[6-chloro-5-(imidazol-1-ylmethyl)-3,3-dimethyl-2H-indol-1-yl]-hydroxymethyl]pyrrolidin-2-one
SMILESCC1(C)CN(C(O)C2CC(=O)N(c3cccc(N)c3)C2)c2cc(Cl)c(Cn3ccnc3)cc21
InChIInChI=1S/C25H28ClN5O2/c1-25(2)14-31(22-11-21(26)16(8-20(22)25)12-29-7-6-28-15-29)24(33)17-9-23(32)30(13-17)19-5-3-4-18(27)10-19/h3-8,10-11,15,17,24,33H,9,12-14,27H2,1-2H3
InChIKeyBECPEKGDAQHNKH-UHFFFAOYSA-N
XLogP3.64
TPSA87.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.99
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-aminophenyl)-4-[[6-chloro-5-(imidazol-1-ylmethyl)-3,3-dimethyl-2H-indol-1-yl]-hydroxymethyl]pyrrolidin-2-one?
The IUPAC name of 1-(3-aminophenyl)-4-[[6-chloro-5-(imidazol-1-ylmethyl)-3,3-dimethyl-2H-indol-1-yl]-hydroxymethyl]pyrrolidin-2-one (CID 123141031) is 1-(3-aminophenyl)-4-[[6-chloro-5-(imidazol-1-ylmethyl)-3,3-dimethyl-2H-indol-1-yl]-hydroxymethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-(3-aminophenyl)-4-[[6-chloro-5-(imidazol-1-ylmethyl)-3,3-dimethyl-2H-indol-1-yl]-hydroxymethyl]pyrrolidin-2-one?
The canonical SMILES for 1-(3-aminophenyl)-4-[[6-chloro-5-(imidazol-1-ylmethyl)-3,3-dimethyl-2H-indol-1-yl]-hydroxymethyl]pyrrolidin-2-one is CC1(C)CN(C(O)C2CC(=O)N(c3cccc(N)c3)C2)c2cc(Cl)c(Cn3ccnc3)cc21.
What is the InChIKey of 1-(3-aminophenyl)-4-[[6-chloro-5-(imidazol-1-ylmethyl)-3,3-dimethyl-2H-indol-1-yl]-hydroxymethyl]pyrrolidin-2-one?
The InChIKey is BECPEKGDAQHNKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN5O2/c1-25(2)14-31(22-11-21(26)16(8-20(22)25)12-29-7-6-28-15-29)24(33)17-9-23(32)30(13-17)19-5-3-4-18(27)10-19/h3-8,10-11,15,17,24,33H,9,12-14,27H2,1-2H3.
What are the key properties of 1-(3-aminophenyl)-4-[[6-chloro-5-(imidazol-1-ylmethyl)-3,3-dimethyl-2H-indol-1-yl]-hydroxymethyl]pyrrolidin-2-one?
1-(3-aminophenyl)-4-[[6-chloro-5-(imidazol-1-ylmethyl)-3,3-dimethyl-2H-indol-1-yl]-hydroxymethyl]pyrrolidin-2-one has a molecular weight of 465.99 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminophenyl)-4-[[6-chloro-5-(imidazol-1-ylmethyl)-3,3-dimethyl-2H-indol-1-yl]-hydroxymethyl]pyrrolidin-2-one is sourced from PubChem (CID 123141031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).