N-(2-hydroxyethyl)-1-[5-[3-(1-hydroxyethyl)phenyl]pyrimidin-2-yl]-N-methylspiro[2H-indole-3,1'-cyclopropane]-6-carboxamide

C26H28N4O3 — CID 118659931

IUPACN-(2-hydroxyethyl)-1-[5-[3-(1-hydroxyethyl)phenyl]pyrimidin-2-yl]-N-methylspiro[2H-indole-3,1'-cyclopropane]-6-carboxamide
SMILESCC(O)c1cccc(-c2cnc(N3CC4(CC4)c4ccc(C(=O)N(C)CCO)cc43)nc2)c1
InChIInChI=1S/C26H28N4O3/c1-17(32)18-4-3-5-19(12-18)21-14-27-25(28-15-21)30-16-26(8-9-26)22-7-6-20(13-23(22)30)24(33)29(2)10-11-31/h3-7,12-15,17,31-32H,8-11,16H2,1-2H3
InChIKeyPHQVEOXQPINGTK-UHFFFAOYSA-N
MW444.54 g/mol
LogP3.44
Rot. Bonds6

About N-(2-hydroxyethyl)-1-[5-[3-(1-hydroxyethyl)phenyl]pyrimidin-2-yl]-N-methylspiro[2H-indole-3,1'-cyclopropane]-6-carboxamide

N-(2-hydroxyethyl)-1-[5-[3-(1-hydroxyethyl)phenyl]pyrimidin-2-yl]-N-methylspiro[2H-indole-3,1'-cyclopropane]-6-carboxamide (PubChem CID 118659931) has the molecular formula C26H28N4O3 and a molecular weight of 444.54 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-1-[5-[3-(1-hydroxyethyl)phenyl]pyrimidin-2-yl]-N-methylspiro[2H-indole-3,1'-cyclopropane]-6-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-1-[5-[3-(1-hydroxyethyl)phenyl]pyrimidin-2-yl]-N-methylspiro[2H-indole-3,1'-cyclopropane]-6-carboxamide
PubChem CID118659931
Molecular FormulaC26H28N4O3
Molecular Weight444.54 g/mol
Exact Mass444.22
IUPAC NameN-(2-hydroxyethyl)-1-[5-[3-(1-hydroxyethyl)phenyl]pyrimidin-2-yl]-N-methylspiro[2H-indole-3,1'-cyclopropane]-6-carboxamide
SMILESCC(O)c1cccc(-c2cnc(N3CC4(CC4)c4ccc(C(=O)N(C)CCO)cc43)nc2)c1
InChIInChI=1S/C26H28N4O3/c1-17(32)18-4-3-5-19(12-18)21-14-27-25(28-15-21)30-16-26(8-9-26)22-7-6-20(13-23(22)30)24(33)29(2)10-11-31/h3-7,12-15,17,31-32H,8-11,16H2,1-2H3
InChIKeyPHQVEOXQPINGTK-UHFFFAOYSA-N
XLogP3.44
TPSA89.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-1-[5-[3-(1-hydroxyethyl)phenyl]pyrimidin-2-yl]-N-methylspiro[2H-indole-3,1'-cyclopropane]-6-carboxamide?
The IUPAC name of N-(2-hydroxyethyl)-1-[5-[3-(1-hydroxyethyl)phenyl]pyrimidin-2-yl]-N-methylspiro[2H-indole-3,1'-cyclopropane]-6-carboxamide (CID 118659931) is N-(2-hydroxyethyl)-1-[5-[3-(1-hydroxyethyl)phenyl]pyrimidin-2-yl]-N-methylspiro[2H-indole-3,1'-cyclopropane]-6-carboxamide.
What is the SMILES notation for N-(2-hydroxyethyl)-1-[5-[3-(1-hydroxyethyl)phenyl]pyrimidin-2-yl]-N-methylspiro[2H-indole-3,1'-cyclopropane]-6-carboxamide?
The canonical SMILES for N-(2-hydroxyethyl)-1-[5-[3-(1-hydroxyethyl)phenyl]pyrimidin-2-yl]-N-methylspiro[2H-indole-3,1'-cyclopropane]-6-carboxamide is CC(O)c1cccc(-c2cnc(N3CC4(CC4)c4ccc(C(=O)N(C)CCO)cc43)nc2)c1.
What is the InChIKey of N-(2-hydroxyethyl)-1-[5-[3-(1-hydroxyethyl)phenyl]pyrimidin-2-yl]-N-methylspiro[2H-indole-3,1'-cyclopropane]-6-carboxamide?
The InChIKey is PHQVEOXQPINGTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3/c1-17(32)18-4-3-5-19(12-18)21-14-27-25(28-15-21)30-16-26(8-9-26)22-7-6-20(13-23(22)30)24(33)29(2)10-11-31/h3-7,12-15,17,31-32H,8-11,16H2,1-2H3.
What are the key properties of N-(2-hydroxyethyl)-1-[5-[3-(1-hydroxyethyl)phenyl]pyrimidin-2-yl]-N-methylspiro[2H-indole-3,1'-cyclopropane]-6-carboxamide?
N-(2-hydroxyethyl)-1-[5-[3-(1-hydroxyethyl)phenyl]pyrimidin-2-yl]-N-methylspiro[2H-indole-3,1'-cyclopropane]-6-carboxamide has a molecular weight of 444.54 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-1-[5-[3-(1-hydroxyethyl)phenyl]pyrimidin-2-yl]-N-methylspiro[2H-indole-3,1'-cyclopropane]-6-carboxamide is sourced from PubChem (CID 118659931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).