1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-(imidazol-1-ylmethyl)indole-5-carboxylic acid

C33H35N5O2 — CID 10578211

IUPAC1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-(imidazol-1-ylmethyl)indole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)c(Cn1ccnc1)cn2CCCN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C33H35N5O2/c39-33(40)28-12-13-31-30(22-28)29(23-36-17-14-34-25-36)24-38(31)16-7-15-35-18-20-37(21-19-35)32(26-8-3-1-4-9-26)27-10-5-2-6-11-27/h1-6,8-14,17,22,24-25,32H,7,15-16,18-21,23H2,(H,39,40)
InChIKeyASSOGAMHSSRJHN-UHFFFAOYSA-N
MW533.68 g/mol
LogP5.38
Rot. Bonds10

About 1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-(imidazol-1-ylmethyl)indole-5-carboxylic acid

1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-(imidazol-1-ylmethyl)indole-5-carboxylic acid (PubChem CID 10578211) has the molecular formula C33H35N5O2 and a molecular weight of 533.68 g/mol. Its IUPAC name is 1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-(imidazol-1-ylmethyl)indole-5-carboxylic acid.

Molecular Properties

Compound Name1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-(imidazol-1-ylmethyl)indole-5-carboxylic acid
PubChem CID10578211
Molecular FormulaC33H35N5O2
Molecular Weight533.68 g/mol
Exact Mass533.28
IUPAC Name1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-(imidazol-1-ylmethyl)indole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)c(Cn1ccnc1)cn2CCCN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C33H35N5O2/c39-33(40)28-12-13-31-30(22-28)29(23-36-17-14-34-25-36)24-38(31)16-7-15-35-18-20-37(21-19-35)32(26-8-3-1-4-9-26)27-10-5-2-6-11-27/h1-6,8-14,17,22,24-25,32H,7,15-16,18-21,23H2,(H,39,40)
InChIKeyASSOGAMHSSRJHN-UHFFFAOYSA-N
XLogP5.38
TPSA66.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.68
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-(imidazol-1-ylmethyl)indole-5-carboxylic acid?
The IUPAC name of 1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-(imidazol-1-ylmethyl)indole-5-carboxylic acid (CID 10578211) is 1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-(imidazol-1-ylmethyl)indole-5-carboxylic acid.
What is the SMILES notation for 1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-(imidazol-1-ylmethyl)indole-5-carboxylic acid?
The canonical SMILES for 1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-(imidazol-1-ylmethyl)indole-5-carboxylic acid is O=C(O)c1ccc2c(c1)c(Cn1ccnc1)cn2CCCN1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-(imidazol-1-ylmethyl)indole-5-carboxylic acid?
The InChIKey is ASSOGAMHSSRJHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N5O2/c39-33(40)28-12-13-31-30(22-28)29(23-36-17-14-34-25-36)24-38(31)16-7-15-35-18-20-37(21-19-35)32(26-8-3-1-4-9-26)27-10-5-2-6-11-27/h1-6,8-14,17,22,24-25,32H,7,15-16,18-21,23H2,(H,39,40).
What are the key properties of 1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-(imidazol-1-ylmethyl)indole-5-carboxylic acid?
1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-(imidazol-1-ylmethyl)indole-5-carboxylic acid has a molecular weight of 533.68 g/mol, XLogP of 5.38, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-(imidazol-1-ylmethyl)indole-5-carboxylic acid is sourced from PubChem (CID 10578211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).