N-[(3-methoxyphenyl)methyl]-N-(3-morpholin-4-ylpropyl)-6-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide

C27H31N5O3 — CID 52933686

IUPACN-[(3-methoxyphenyl)methyl]-N-(3-morpholin-4-ylpropyl)-6-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide
SMILESCOc1cccc(CN(CCCN2CCOCC2)C(=O)c2cc3ccc(-c4cn[nH]c4)cc3[nH]2)c1
InChIInChI=1S/C27H31N5O3/c1-34-24-5-2-4-20(14-24)19-32(9-3-8-31-10-12-35-13-11-31)27(33)26-16-22-7-6-21(15-25(22)30-26)23-17-28-29-18-23/h2,4-7,14-18,30H,3,8-13,19H2,1H3,(H,28,29)
InChIKeyQBRPDDRPQGHRQL-UHFFFAOYSA-N
MW473.58 g/mol
LogP3.93
Rot. Bonds9

About N-[(3-methoxyphenyl)methyl]-N-(3-morpholin-4-ylpropyl)-6-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide

N-[(3-methoxyphenyl)methyl]-N-(3-morpholin-4-ylpropyl)-6-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide (PubChem CID 52933686) has the molecular formula C27H31N5O3 and a molecular weight of 473.58 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)methyl]-N-(3-morpholin-4-ylpropyl)-6-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[(3-methoxyphenyl)methyl]-N-(3-morpholin-4-ylpropyl)-6-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide
PubChem CID52933686
Molecular FormulaC27H31N5O3
Molecular Weight473.58 g/mol
Exact Mass473.24
IUPAC NameN-[(3-methoxyphenyl)methyl]-N-(3-morpholin-4-ylpropyl)-6-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide
SMILESCOc1cccc(CN(CCCN2CCOCC2)C(=O)c2cc3ccc(-c4cn[nH]c4)cc3[nH]2)c1
InChIInChI=1S/C27H31N5O3/c1-34-24-5-2-4-20(14-24)19-32(9-3-8-31-10-12-35-13-11-31)27(33)26-16-22-7-6-21(15-25(22)30-26)23-17-28-29-18-23/h2,4-7,14-18,30H,3,8-13,19H2,1H3,(H,28,29)
InChIKeyQBRPDDRPQGHRQL-UHFFFAOYSA-N
XLogP3.93
TPSA86.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxyphenyl)methyl]-N-(3-morpholin-4-ylpropyl)-6-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide?
The IUPAC name of N-[(3-methoxyphenyl)methyl]-N-(3-morpholin-4-ylpropyl)-6-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide (CID 52933686) is N-[(3-methoxyphenyl)methyl]-N-(3-morpholin-4-ylpropyl)-6-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide.
What is the SMILES notation for N-[(3-methoxyphenyl)methyl]-N-(3-morpholin-4-ylpropyl)-6-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide?
The canonical SMILES for N-[(3-methoxyphenyl)methyl]-N-(3-morpholin-4-ylpropyl)-6-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide is COc1cccc(CN(CCCN2CCOCC2)C(=O)c2cc3ccc(-c4cn[nH]c4)cc3[nH]2)c1.
What is the InChIKey of N-[(3-methoxyphenyl)methyl]-N-(3-morpholin-4-ylpropyl)-6-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide?
The InChIKey is QBRPDDRPQGHRQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O3/c1-34-24-5-2-4-20(14-24)19-32(9-3-8-31-10-12-35-13-11-31)27(33)26-16-22-7-6-21(15-25(22)30-26)23-17-28-29-18-23/h2,4-7,14-18,30H,3,8-13,19H2,1H3,(H,28,29).
What are the key properties of N-[(3-methoxyphenyl)methyl]-N-(3-morpholin-4-ylpropyl)-6-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide?
N-[(3-methoxyphenyl)methyl]-N-(3-morpholin-4-ylpropyl)-6-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide has a molecular weight of 473.58 g/mol, XLogP of 3.93, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxyphenyl)methyl]-N-(3-morpholin-4-ylpropyl)-6-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide is sourced from PubChem (CID 52933686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).