3-methyl-2-[[3-methyl-7-[(1-methylquinolin-1-ium-3-yl)carbamoyl]-1H-indol-2-yl]-phenylmethyl]-N-(1-methylquinolin-1-ium-3-yl)-1H-indole-7-carboxamide

C47H40N6O2+2 — CID 132991441

IUPAC3-methyl-2-[[3-methyl-7-[(1-methylquinolin-1-ium-3-yl)carbamoyl]-1H-indol-2-yl]-phenylmethyl]-N-(1-methylquinolin-1-ium-3-yl)-1H-indole-7-carboxamide
SMILESCc1c(C(c2ccccc2)c2[nH]c3c(C(=O)Nc4cc5ccccc5[n+](C)c4)cccc3c2C)[nH]c2c(C(=O)Nc3cc4ccccc4[n+](C)c3)cccc12
InChIInChI=1S/C47H38N6O2/c1-28-35-18-12-20-37(46(54)48-33-24-31-16-8-10-22-39(31)52(3)26-33)44(35)50-42(28)41(30-14-6-5-7-15-30)43-29(2)36-19-13-21-38(45(36)51-43)47(55)49-34-25-32-17-9-11-23-40(32)53(4)27-34/h5-27,41H,1-4H3,(H2-2,48,49,50,51,54,55)/p+2
InChIKeyJAVRXLZUVRHKPY-UHFFFAOYSA-P
MW720.88 g/mol
LogP8.91
Rot. Bonds7

About 3-methyl-2-[[3-methyl-7-[(1-methylquinolin-1-ium-3-yl)carbamoyl]-1H-indol-2-yl]-phenylmethyl]-N-(1-methylquinolin-1-ium-3-yl)-1H-indole-7-carboxamide

3-methyl-2-[[3-methyl-7-[(1-methylquinolin-1-ium-3-yl)carbamoyl]-1H-indol-2-yl]-phenylmethyl]-N-(1-methylquinolin-1-ium-3-yl)-1H-indole-7-carboxamide (PubChem CID 132991441) has the molecular formula C47H40N6O2+2 and a molecular weight of 720.88 g/mol. Its IUPAC name is 3-methyl-2-[[3-methyl-7-[(1-methylquinolin-1-ium-3-yl)carbamoyl]-1H-indol-2-yl]-phenylmethyl]-N-(1-methylquinolin-1-ium-3-yl)-1H-indole-7-carboxamide.

Molecular Properties

Compound Name3-methyl-2-[[3-methyl-7-[(1-methylquinolin-1-ium-3-yl)carbamoyl]-1H-indol-2-yl]-phenylmethyl]-N-(1-methylquinolin-1-ium-3-yl)-1H-indole-7-carboxamide
PubChem CID132991441
Molecular FormulaC47H40N6O2+2
Molecular Weight720.88 g/mol
Exact Mass720.32
IUPAC Name3-methyl-2-[[3-methyl-7-[(1-methylquinolin-1-ium-3-yl)carbamoyl]-1H-indol-2-yl]-phenylmethyl]-N-(1-methylquinolin-1-ium-3-yl)-1H-indole-7-carboxamide
SMILESCc1c(C(c2ccccc2)c2[nH]c3c(C(=O)Nc4cc5ccccc5[n+](C)c4)cccc3c2C)[nH]c2c(C(=O)Nc3cc4ccccc4[n+](C)c3)cccc12
InChIInChI=1S/C47H38N6O2/c1-28-35-18-12-20-37(46(54)48-33-24-31-16-8-10-22-39(31)52(3)26-33)44(35)50-42(28)41(30-14-6-5-7-15-30)43-29(2)36-19-13-21-38(45(36)51-43)47(55)49-34-25-32-17-9-11-23-40(32)53(4)27-34/h5-27,41H,1-4H3,(H2-2,48,49,50,51,54,55)/p+2
InChIKeyJAVRXLZUVRHKPY-UHFFFAOYSA-P
XLogP8.91
TPSA97.54 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.88
LogP ≤ 58.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-(5-bromonaphthalen-2-yl)-2,3-dimethyl-1H-indole-7-carboxamide
CID 146022021
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CID 75511227
N-(3-hydroxy-3-phenylpropyl)-2,3-dimethyl-1H-indole-7-carboxamide
CID 111471562
2,3-dimethyl-N-[(R)-phenyl(pyridin-4-yl)methyl]-1H-indole-7-carboxamide
CID 92604302
N-[1-(1-benzofuran-2-yl)ethyl]-2,3-dimethyl-1H-indole-7-carboxamide
CID 43060113
2-hydroxy-5-(naphthalene-1-carbonyl)-N-(3,4,5-trimethylphenyl)benzamide
CID 59894415
2,3-dimethyl-N-(1-methylpyrazol-4-yl)-1H-indole-7-carboxamide
CID 32609242
3-methyl-N-phenylnaphthalene-2-carboxamide
CID 90742280
N-(2-methyl-3H-benzimidazol-5-yl)-1H-indole-7-carboxamide
CID 112523785
5-[(5-carboxy-3-methyl-1H-pyrrol-2-yl)-phenylmethyl]-4-methyl-1H-pyrrole-2-carboxylic acid
CID 10759439
1-[3-methyl-2-[1-[3-methyl-7-(phenylcarbamoylamino)-1H-indol-2-yl]propyl]-1H-indol-7-yl]-3-phenylurea
CID 101494121
N-(4,6-dimethylpyrimidin-2-yl)naphthalene-1-carboxamide
CID 966576

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[3-methyl-7-[(1-methylquinolin-1-ium-3-yl)carbamoyl]-1H-indol-2-yl]-phenylmethyl]-N-(1-methylquinolin-1-ium-3-yl)-1H-indole-7-carboxamide?
The IUPAC name of 3-methyl-2-[[3-methyl-7-[(1-methylquinolin-1-ium-3-yl)carbamoyl]-1H-indol-2-yl]-phenylmethyl]-N-(1-methylquinolin-1-ium-3-yl)-1H-indole-7-carboxamide (CID 132991441) is 3-methyl-2-[[3-methyl-7-[(1-methylquinolin-1-ium-3-yl)carbamoyl]-1H-indol-2-yl]-phenylmethyl]-N-(1-methylquinolin-1-ium-3-yl)-1H-indole-7-carboxamide.
What is the SMILES notation for 3-methyl-2-[[3-methyl-7-[(1-methylquinolin-1-ium-3-yl)carbamoyl]-1H-indol-2-yl]-phenylmethyl]-N-(1-methylquinolin-1-ium-3-yl)-1H-indole-7-carboxamide?
The canonical SMILES for 3-methyl-2-[[3-methyl-7-[(1-methylquinolin-1-ium-3-yl)carbamoyl]-1H-indol-2-yl]-phenylmethyl]-N-(1-methylquinolin-1-ium-3-yl)-1H-indole-7-carboxamide is Cc1c(C(c2ccccc2)c2[nH]c3c(C(=O)Nc4cc5ccccc5[n+](C)c4)cccc3c2C)[nH]c2c(C(=O)Nc3cc4ccccc4[n+](C)c3)cccc12.
What is the InChIKey of 3-methyl-2-[[3-methyl-7-[(1-methylquinolin-1-ium-3-yl)carbamoyl]-1H-indol-2-yl]-phenylmethyl]-N-(1-methylquinolin-1-ium-3-yl)-1H-indole-7-carboxamide?
The InChIKey is JAVRXLZUVRHKPY-UHFFFAOYSA-P. The full InChI is InChI=1S/C47H38N6O2/c1-28-35-18-12-20-37(46(54)48-33-24-31-16-8-10-22-39(31)52(3)26-33)44(35)50-42(28)41(30-14-6-5-7-15-30)43-29(2)36-19-13-21-38(45(36)51-43)47(55)49-34-25-32-17-9-11-23-40(32)53(4)27-34/h5-27,41H,1-4H3,(H2-2,48,49,50,51,54,55)/p+2.
What are the key properties of 3-methyl-2-[[3-methyl-7-[(1-methylquinolin-1-ium-3-yl)carbamoyl]-1H-indol-2-yl]-phenylmethyl]-N-(1-methylquinolin-1-ium-3-yl)-1H-indole-7-carboxamide?
3-methyl-2-[[3-methyl-7-[(1-methylquinolin-1-ium-3-yl)carbamoyl]-1H-indol-2-yl]-phenylmethyl]-N-(1-methylquinolin-1-ium-3-yl)-1H-indole-7-carboxamide has a molecular weight of 720.88 g/mol, XLogP of 8.91, 7 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[3-methyl-7-[(1-methylquinolin-1-ium-3-yl)carbamoyl]-1H-indol-2-yl]-phenylmethyl]-N-(1-methylquinolin-1-ium-3-yl)-1H-indole-7-carboxamide is sourced from PubChem (CID 132991441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).