N-[4-(2-carbamoylphenoxy)but-2-ynyl]-6-methoxy-1H-indole-2-carboxamide

C21H19N3O4 — CID 90580572

IUPACN-[4-(2-carbamoylphenoxy)but-2-ynyl]-6-methoxy-1H-indole-2-carboxamide
SMILESCOc1ccc2cc(C(=O)NCC#CCOc3ccccc3C(N)=O)[nH]c2c1
InChIInChI=1S/C21H19N3O4/c1-27-15-9-8-14-12-18(24-17(14)13-15)21(26)23-10-4-5-11-28-19-7-3-2-6-16(19)20(22)25/h2-3,6-9,12-13,24H,10-11H2,1H3,(H2,22,25)(H,23,26)
InChIKeyCPTDHTRQPHAKDL-UHFFFAOYSA-N
MW377.40 g/mol
LogP2.09
Rot. Bonds6

About N-[4-(2-carbamoylphenoxy)but-2-ynyl]-6-methoxy-1H-indole-2-carboxamide

N-[4-(2-carbamoylphenoxy)but-2-ynyl]-6-methoxy-1H-indole-2-carboxamide (PubChem CID 90580572) has the molecular formula C21H19N3O4 and a molecular weight of 377.40 g/mol. Its IUPAC name is N-[4-(2-carbamoylphenoxy)but-2-ynyl]-6-methoxy-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[4-(2-carbamoylphenoxy)but-2-ynyl]-6-methoxy-1H-indole-2-carboxamide
PubChem CID90580572
Molecular FormulaC21H19N3O4
Molecular Weight377.40 g/mol
Exact Mass377.14
IUPAC NameN-[4-(2-carbamoylphenoxy)but-2-ynyl]-6-methoxy-1H-indole-2-carboxamide
SMILESCOc1ccc2cc(C(=O)NCC#CCOc3ccccc3C(N)=O)[nH]c2c1
InChIInChI=1S/C21H19N3O4/c1-27-15-9-8-14-12-18(24-17(14)13-15)21(26)23-10-4-5-11-28-19-7-3-2-6-16(19)20(22)25/h2-3,6-9,12-13,24H,10-11H2,1H3,(H2,22,25)(H,23,26)
InChIKeyCPTDHTRQPHAKDL-UHFFFAOYSA-N
XLogP2.09
TPSA106.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

6-methoxy-N-(4-naphthalen-1-yloxybut-2-ynyl)-1H-indole-2-carboxamide
CID 90578229
N-[4-(2-carbamoylphenoxy)but-2-ynyl]naphthalene-2-carboxamide
CID 90580490
N-[4-(2-carbamoylphenoxy)but-2-ynyl]-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 90580562
2-[4-[(3-methoxyphenyl)carbamoylamino]but-2-ynoxy]benzamide
CID 90580585
2-[4-[[2-(3-methoxyphenoxy)acetyl]amino]but-2-ynoxy]benzamide
CID 90580499
N-[4-(2-fluorophenoxy)but-2-ynyl]-1H-indole-2-carboxamide
CID 90574335
2-(4-benzamidobut-2-ynoxy)benzamide
CID 90580452
benzyl 2-[(6-methoxy-1H-indole-2-carbonyl)amino]acetate
CID 38424752
N-(2-benzamidoethyl)-6-methoxy-1H-indole-2-carboxamide
CID 134003045
N-(2-amino-2-methylpropyl)-6-methoxy-1H-indole-2-carboxamide
CID 110833540
2-[4-[[2-(3,4-dimethoxyphenyl)acetyl]amino]but-2-ynoxy]benzamide
CID 71803254
2-[4-[(2-methylsulfanylbenzoyl)amino]but-2-ynoxy]benzamide
CID 90580532

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-carbamoylphenoxy)but-2-ynyl]-6-methoxy-1H-indole-2-carboxamide?
The IUPAC name of N-[4-(2-carbamoylphenoxy)but-2-ynyl]-6-methoxy-1H-indole-2-carboxamide (CID 90580572) is N-[4-(2-carbamoylphenoxy)but-2-ynyl]-6-methoxy-1H-indole-2-carboxamide.
What is the SMILES notation for N-[4-(2-carbamoylphenoxy)but-2-ynyl]-6-methoxy-1H-indole-2-carboxamide?
The canonical SMILES for N-[4-(2-carbamoylphenoxy)but-2-ynyl]-6-methoxy-1H-indole-2-carboxamide is COc1ccc2cc(C(=O)NCC#CCOc3ccccc3C(N)=O)[nH]c2c1.
What is the InChIKey of N-[4-(2-carbamoylphenoxy)but-2-ynyl]-6-methoxy-1H-indole-2-carboxamide?
The InChIKey is CPTDHTRQPHAKDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4/c1-27-15-9-8-14-12-18(24-17(14)13-15)21(26)23-10-4-5-11-28-19-7-3-2-6-16(19)20(22)25/h2-3,6-9,12-13,24H,10-11H2,1H3,(H2,22,25)(H,23,26).
What are the key properties of N-[4-(2-carbamoylphenoxy)but-2-ynyl]-6-methoxy-1H-indole-2-carboxamide?
N-[4-(2-carbamoylphenoxy)but-2-ynyl]-6-methoxy-1H-indole-2-carboxamide has a molecular weight of 377.40 g/mol, XLogP of 2.09, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-carbamoylphenoxy)but-2-ynyl]-6-methoxy-1H-indole-2-carboxamide is sourced from PubChem (CID 90580572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).