2-methyl-1-[(2S)-2-[6-[3-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-3H-indol-6-yl]quinolin-7-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one

C45H44N6O2 — CID 58316002

IUPAC2-methyl-1-[(2S)-2-[6-[3-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-3H-indol-6-yl]quinolin-7-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one
SMILESCC(C)C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc4cc(-c5ccc6c(c5)N=C([C@@H]5CCCN5C(=O)[C@H](C)c5ccccc5)C6)cnc4c3)cc2[nH]1
InChIInChI=1S/C45H44N6O2/c1-27(2)44(52)51-20-8-12-42(51)43-48-36-18-17-31(24-39(36)49-43)30-13-15-33-21-35(26-46-37(33)22-30)32-14-16-34-25-40(47-38(34)23-32)41-11-7-19-50(41)45(53)28(3)29-9-5-4-6-10-29/h4-6,9-10,13-18,21-24,26-28,41-42H,7-8,11-12,19-20,25H2,1-3H3,(H,48,49)/t28-,41+,42+/m1/s1
InChIKeyJGIGQIURDDHEGD-AUYIPJMLSA-N
MW700.89 g/mol
LogP9.19
Rot. Bonds7

About 2-methyl-1-[(2S)-2-[6-[3-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-3H-indol-6-yl]quinolin-7-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one

2-methyl-1-[(2S)-2-[6-[3-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-3H-indol-6-yl]quinolin-7-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one (PubChem CID 58316002) has the molecular formula C45H44N6O2 and a molecular weight of 700.89 g/mol. Its IUPAC name is 2-methyl-1-[(2S)-2-[6-[3-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-3H-indol-6-yl]quinolin-7-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[(2S)-2-[6-[3-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-3H-indol-6-yl]quinolin-7-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one
PubChem CID58316002
Molecular FormulaC45H44N6O2
Molecular Weight700.89 g/mol
Exact Mass700.35
IUPAC Name2-methyl-1-[(2S)-2-[6-[3-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-3H-indol-6-yl]quinolin-7-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one
SMILESCC(C)C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc4cc(-c5ccc6c(c5)N=C([C@@H]5CCCN5C(=O)[C@H](C)c5ccccc5)C6)cnc4c3)cc2[nH]1
InChIInChI=1S/C45H44N6O2/c1-27(2)44(52)51-20-8-12-42(51)43-48-36-18-17-31(24-39(36)49-43)30-13-15-33-21-35(26-46-37(33)22-30)32-14-16-34-25-40(47-38(34)23-32)41-11-7-19-50(41)45(53)28(3)29-9-5-4-6-10-29/h4-6,9-10,13-18,21-24,26-28,41-42H,7-8,11-12,19-20,25H2,1-3H3,(H,48,49)/t28-,41+,42+/m1/s1
InChIKeyJGIGQIURDDHEGD-AUYIPJMLSA-N
XLogP9.19
TPSA94.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.89
LogP ≤ 59.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-methyl-1-[(2S)-2-[6-[3-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-3H-indol-6-yl]quinolin-7-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(2S)-2-[6-[3-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-3H-indol-6-yl]quinolin-7-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[(2S)-2-[6-[3-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-3H-indol-6-yl]quinolin-7-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one (CID 58316002) is 2-methyl-1-[(2S)-2-[6-[3-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-3H-indol-6-yl]quinolin-7-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[(2S)-2-[6-[3-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-3H-indol-6-yl]quinolin-7-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[(2S)-2-[6-[3-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-3H-indol-6-yl]quinolin-7-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one is CC(C)C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc4cc(-c5ccc6c(c5)N=C([C@@H]5CCCN5C(=O)[C@H](C)c5ccccc5)C6)cnc4c3)cc2[nH]1.
What is the InChIKey of 2-methyl-1-[(2S)-2-[6-[3-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-3H-indol-6-yl]quinolin-7-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one?
The InChIKey is JGIGQIURDDHEGD-AUYIPJMLSA-N. The full InChI is InChI=1S/C45H44N6O2/c1-27(2)44(52)51-20-8-12-42(51)43-48-36-18-17-31(24-39(36)49-43)30-13-15-33-21-35(26-46-37(33)22-30)32-14-16-34-25-40(47-38(34)23-32)41-11-7-19-50(41)45(53)28(3)29-9-5-4-6-10-29/h4-6,9-10,13-18,21-24,26-28,41-42H,7-8,11-12,19-20,25H2,1-3H3,(H,48,49)/t28-,41+,42+/m1/s1.
What are the key properties of 2-methyl-1-[(2S)-2-[6-[3-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-3H-indol-6-yl]quinolin-7-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one?
2-methyl-1-[(2S)-2-[6-[3-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-3H-indol-6-yl]quinolin-7-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one has a molecular weight of 700.89 g/mol, XLogP of 9.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(2S)-2-[6-[3-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-3H-indol-6-yl]quinolin-7-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 58316002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).