[1-[5-[5-(hydroxymethyl)thiophen-2-yl]pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-morpholin-4-ylmethanone

C24H24N4O3S — CID 138403788

IUPAC[1-[5-[5-(hydroxymethyl)thiophen-2-yl]pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-morpholin-4-ylmethanone
SMILESO=C(c1ccc2c(c1)N(c1ncc(-c3ccc(CO)s3)cn1)CC21CC1)N1CCOCC1
InChIInChI=1S/C24H24N4O3S/c29-14-18-2-4-21(32-18)17-12-25-23(26-13-17)28-15-24(5-6-24)19-3-1-16(11-20(19)28)22(30)27-7-9-31-10-8-27/h1-4,11-13,29H,5-10,14-15H2
InChIKeyRCIDXTFGQFPLQK-UHFFFAOYSA-N
MW448.55 g/mol
LogP3.35
Rot. Bonds4

About [1-[5-[5-(hydroxymethyl)thiophen-2-yl]pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-morpholin-4-ylmethanone

[1-[5-[5-(hydroxymethyl)thiophen-2-yl]pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-morpholin-4-ylmethanone (PubChem CID 138403788) has the molecular formula C24H24N4O3S and a molecular weight of 448.55 g/mol. Its IUPAC name is [1-[5-[5-(hydroxymethyl)thiophen-2-yl]pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[1-[5-[5-(hydroxymethyl)thiophen-2-yl]pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-morpholin-4-ylmethanone
PubChem CID138403788
Molecular FormulaC24H24N4O3S
Molecular Weight448.55 g/mol
Exact Mass448.16
IUPAC Name[1-[5-[5-(hydroxymethyl)thiophen-2-yl]pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-morpholin-4-ylmethanone
SMILESO=C(c1ccc2c(c1)N(c1ncc(-c3ccc(CO)s3)cn1)CC21CC1)N1CCOCC1
InChIInChI=1S/C24H24N4O3S/c29-14-18-2-4-21(32-18)17-12-25-23(26-13-17)28-15-24(5-6-24)19-3-1-16(11-20(19)28)22(30)27-7-9-31-10-8-27/h1-4,11-13,29H,5-10,14-15H2
InChIKeyRCIDXTFGQFPLQK-UHFFFAOYSA-N
XLogP3.35
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-[5-[5-(hydroxymethyl)thiophen-2-yl]pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-morpholin-4-ylmethanone?
The IUPAC name of [1-[5-[5-(hydroxymethyl)thiophen-2-yl]pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-morpholin-4-ylmethanone (CID 138403788) is [1-[5-[5-(hydroxymethyl)thiophen-2-yl]pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [1-[5-[5-(hydroxymethyl)thiophen-2-yl]pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [1-[5-[5-(hydroxymethyl)thiophen-2-yl]pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-morpholin-4-ylmethanone is O=C(c1ccc2c(c1)N(c1ncc(-c3ccc(CO)s3)cn1)CC21CC1)N1CCOCC1.
What is the InChIKey of [1-[5-[5-(hydroxymethyl)thiophen-2-yl]pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-morpholin-4-ylmethanone?
The InChIKey is RCIDXTFGQFPLQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3S/c29-14-18-2-4-21(32-18)17-12-25-23(26-13-17)28-15-24(5-6-24)19-3-1-16(11-20(19)28)22(30)27-7-9-31-10-8-27/h1-4,11-13,29H,5-10,14-15H2.
What are the key properties of [1-[5-[5-(hydroxymethyl)thiophen-2-yl]pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-morpholin-4-ylmethanone?
[1-[5-[5-(hydroxymethyl)thiophen-2-yl]pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-morpholin-4-ylmethanone has a molecular weight of 448.55 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-[5-(hydroxymethyl)thiophen-2-yl]pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 138403788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).