N-[2-(dimethylamino)ethyl]-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1-(2-pyrrolidin-1-ylethyl)indole-3-carboxamide

C30H38N6O2 — CID 57402102

IUPACN-[2-(dimethylamino)ethyl]-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1-(2-pyrrolidin-1-ylethyl)indole-3-carboxamide
SMILESCOc1cccc(CN(CCN(C)C)C(=O)c2cn(CCN3CCCC3)c3cc(-c4cn[nH]c4)ccc23)c1
InChIInChI=1S/C30H38N6O2/c1-33(2)13-15-36(21-23-7-6-8-26(17-23)38-3)30(37)28-22-35(16-14-34-11-4-5-12-34)29-18-24(9-10-27(28)29)25-19-31-32-20-25/h6-10,17-20,22H,4-5,11-16,21H2,1-3H3,(H,31,32)
InChIKeyNJEWXGRHRBUWSJ-UHFFFAOYSA-N
MW514.67 g/mol
LogP4.34
Rot. Bonds11

About N-[2-(dimethylamino)ethyl]-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1-(2-pyrrolidin-1-ylethyl)indole-3-carboxamide

N-[2-(dimethylamino)ethyl]-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1-(2-pyrrolidin-1-ylethyl)indole-3-carboxamide (PubChem CID 57402102) has the molecular formula C30H38N6O2 and a molecular weight of 514.67 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1-(2-pyrrolidin-1-ylethyl)indole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1-(2-pyrrolidin-1-ylethyl)indole-3-carboxamide
PubChem CID57402102
Molecular FormulaC30H38N6O2
Molecular Weight514.67 g/mol
Exact Mass514.31
IUPAC NameN-[2-(dimethylamino)ethyl]-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1-(2-pyrrolidin-1-ylethyl)indole-3-carboxamide
SMILESCOc1cccc(CN(CCN(C)C)C(=O)c2cn(CCN3CCCC3)c3cc(-c4cn[nH]c4)ccc23)c1
InChIInChI=1S/C30H38N6O2/c1-33(2)13-15-36(21-23-7-6-8-26(17-23)38-3)30(37)28-22-35(16-14-34-11-4-5-12-34)29-18-24(9-10-27(28)29)25-19-31-32-20-25/h6-10,17-20,22H,4-5,11-16,21H2,1-3H3,(H,31,32)
InChIKeyNJEWXGRHRBUWSJ-UHFFFAOYSA-N
XLogP4.34
TPSA69.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.67
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1-(2-pyrrolidin-1-ylethyl)indole-3-carboxamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1-(2-pyrrolidin-1-ylethyl)indole-3-carboxamide (CID 57402102) is N-[2-(dimethylamino)ethyl]-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1-(2-pyrrolidin-1-ylethyl)indole-3-carboxamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1-(2-pyrrolidin-1-ylethyl)indole-3-carboxamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1-(2-pyrrolidin-1-ylethyl)indole-3-carboxamide is COc1cccc(CN(CCN(C)C)C(=O)c2cn(CCN3CCCC3)c3cc(-c4cn[nH]c4)ccc23)c1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1-(2-pyrrolidin-1-ylethyl)indole-3-carboxamide?
The InChIKey is NJEWXGRHRBUWSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N6O2/c1-33(2)13-15-36(21-23-7-6-8-26(17-23)38-3)30(37)28-22-35(16-14-34-11-4-5-12-34)29-18-24(9-10-27(28)29)25-19-31-32-20-25/h6-10,17-20,22H,4-5,11-16,21H2,1-3H3,(H,31,32).
What are the key properties of N-[2-(dimethylamino)ethyl]-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1-(2-pyrrolidin-1-ylethyl)indole-3-carboxamide?
N-[2-(dimethylamino)ethyl]-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1-(2-pyrrolidin-1-ylethyl)indole-3-carboxamide has a molecular weight of 514.67 g/mol, XLogP of 4.34, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1-(2-pyrrolidin-1-ylethyl)indole-3-carboxamide is sourced from PubChem (CID 57402102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).