2-[4-[5-amino-4-[5-(morpholine-4-carbonyl)-1H-indole-2-carbonyl]pyrazol-1-yl]-3-methylphenoxy]-N,N-dimethylbenzamide

C33H32N6O5 — CID 134409140

IUPAC2-[4-[5-amino-4-[5-(morpholine-4-carbonyl)-1H-indole-2-carbonyl]pyrazol-1-yl]-3-methylphenoxy]-N,N-dimethylbenzamide
SMILESCc1cc(Oc2ccccc2C(=O)N(C)C)ccc1-n1ncc(C(=O)c2cc3cc(C(=O)N4CCOCC4)ccc3[nH]2)c1N
InChIInChI=1S/C33H32N6O5/c1-20-16-23(44-29-7-5-4-6-24(29)33(42)37(2)3)9-11-28(20)39-31(34)25(19-35-39)30(40)27-18-22-17-21(8-10-26(22)36-27)32(41)38-12-14-43-15-13-38/h4-11,16-19,36H,12-15,34H2,1-3H3
InChIKeyLIICMNYFVMWEQO-UHFFFAOYSA-N
MW592.66 g/mol
LogP4.44
Rot. Bonds7

About 2-[4-[5-amino-4-[5-(morpholine-4-carbonyl)-1H-indole-2-carbonyl]pyrazol-1-yl]-3-methylphenoxy]-N,N-dimethylbenzamide

2-[4-[5-amino-4-[5-(morpholine-4-carbonyl)-1H-indole-2-carbonyl]pyrazol-1-yl]-3-methylphenoxy]-N,N-dimethylbenzamide (PubChem CID 134409140) has the molecular formula C33H32N6O5 and a molecular weight of 592.66 g/mol. Its IUPAC name is 2-[4-[5-amino-4-[5-(morpholine-4-carbonyl)-1H-indole-2-carbonyl]pyrazol-1-yl]-3-methylphenoxy]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name2-[4-[5-amino-4-[5-(morpholine-4-carbonyl)-1H-indole-2-carbonyl]pyrazol-1-yl]-3-methylphenoxy]-N,N-dimethylbenzamide
PubChem CID134409140
Molecular FormulaC33H32N6O5
Molecular Weight592.66 g/mol
Exact Mass592.24
IUPAC Name2-[4-[5-amino-4-[5-(morpholine-4-carbonyl)-1H-indole-2-carbonyl]pyrazol-1-yl]-3-methylphenoxy]-N,N-dimethylbenzamide
SMILESCc1cc(Oc2ccccc2C(=O)N(C)C)ccc1-n1ncc(C(=O)c2cc3cc(C(=O)N4CCOCC4)ccc3[nH]2)c1N
InChIInChI=1S/C33H32N6O5/c1-20-16-23(44-29-7-5-4-6-24(29)33(42)37(2)3)9-11-28(20)39-31(34)25(19-35-39)30(40)27-18-22-17-21(8-10-26(22)36-27)32(41)38-12-14-43-15-13-38/h4-11,16-19,36H,12-15,34H2,1-3H3
InChIKeyLIICMNYFVMWEQO-UHFFFAOYSA-N
XLogP4.44
TPSA135.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.66
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-amino-4-[5-(morpholine-4-carbonyl)-1H-indole-2-carbonyl]pyrazol-1-yl]-3-methylphenoxy]-N,N-dimethylbenzamide?
The IUPAC name of 2-[4-[5-amino-4-[5-(morpholine-4-carbonyl)-1H-indole-2-carbonyl]pyrazol-1-yl]-3-methylphenoxy]-N,N-dimethylbenzamide (CID 134409140) is 2-[4-[5-amino-4-[5-(morpholine-4-carbonyl)-1H-indole-2-carbonyl]pyrazol-1-yl]-3-methylphenoxy]-N,N-dimethylbenzamide.
What is the SMILES notation for 2-[4-[5-amino-4-[5-(morpholine-4-carbonyl)-1H-indole-2-carbonyl]pyrazol-1-yl]-3-methylphenoxy]-N,N-dimethylbenzamide?
The canonical SMILES for 2-[4-[5-amino-4-[5-(morpholine-4-carbonyl)-1H-indole-2-carbonyl]pyrazol-1-yl]-3-methylphenoxy]-N,N-dimethylbenzamide is Cc1cc(Oc2ccccc2C(=O)N(C)C)ccc1-n1ncc(C(=O)c2cc3cc(C(=O)N4CCOCC4)ccc3[nH]2)c1N.
What is the InChIKey of 2-[4-[5-amino-4-[5-(morpholine-4-carbonyl)-1H-indole-2-carbonyl]pyrazol-1-yl]-3-methylphenoxy]-N,N-dimethylbenzamide?
The InChIKey is LIICMNYFVMWEQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N6O5/c1-20-16-23(44-29-7-5-4-6-24(29)33(42)37(2)3)9-11-28(20)39-31(34)25(19-35-39)30(40)27-18-22-17-21(8-10-26(22)36-27)32(41)38-12-14-43-15-13-38/h4-11,16-19,36H,12-15,34H2,1-3H3.
What are the key properties of 2-[4-[5-amino-4-[5-(morpholine-4-carbonyl)-1H-indole-2-carbonyl]pyrazol-1-yl]-3-methylphenoxy]-N,N-dimethylbenzamide?
2-[4-[5-amino-4-[5-(morpholine-4-carbonyl)-1H-indole-2-carbonyl]pyrazol-1-yl]-3-methylphenoxy]-N,N-dimethylbenzamide has a molecular weight of 592.66 g/mol, XLogP of 4.44, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-amino-4-[5-(morpholine-4-carbonyl)-1H-indole-2-carbonyl]pyrazol-1-yl]-3-methylphenoxy]-N,N-dimethylbenzamide is sourced from PubChem (CID 134409140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).