3-[3-(2-aminoethyl)-1-(3-aminopropyl)indol-6-yl]-6-(2-piperidin-4-ylsulfonylethyl)-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one

C26H37N7O3S — CID 123182059

IUPAC3-[3-(2-aminoethyl)-1-(3-aminopropyl)indol-6-yl]-6-(2-piperidin-4-ylsulfonylethyl)-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one
SMILESNCCCn1cc(CCN)c2ccc(N3C=C4C=C(CCS(=O)(=O)C5CCNCC5)NC4NC3=O)cc21
InChIInChI=1S/C26H37N7O3S/c27-8-1-12-32-16-18(4-9-28)23-3-2-21(15-24(23)32)33-17-19-14-20(30-25(19)31-26(33)34)7-13-37(35,36)22-5-10-29-11-6-22/h2-3,14-17,22,25,29-30H,1,4-13,27-28H2,(H,31,34)
InChIKeyOAUWKXJBXSHJJP-UHFFFAOYSA-N
MW527.70 g/mol
LogP1.27
Rot. Bonds10

About 3-[3-(2-aminoethyl)-1-(3-aminopropyl)indol-6-yl]-6-(2-piperidin-4-ylsulfonylethyl)-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one

3-[3-(2-aminoethyl)-1-(3-aminopropyl)indol-6-yl]-6-(2-piperidin-4-ylsulfonylethyl)-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one (PubChem CID 123182059) has the molecular formula C26H37N7O3S and a molecular weight of 527.70 g/mol. Its IUPAC name is 3-[3-(2-aminoethyl)-1-(3-aminopropyl)indol-6-yl]-6-(2-piperidin-4-ylsulfonylethyl)-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name3-[3-(2-aminoethyl)-1-(3-aminopropyl)indol-6-yl]-6-(2-piperidin-4-ylsulfonylethyl)-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one
PubChem CID123182059
Molecular FormulaC26H37N7O3S
Molecular Weight527.70 g/mol
Exact Mass527.27
IUPAC Name3-[3-(2-aminoethyl)-1-(3-aminopropyl)indol-6-yl]-6-(2-piperidin-4-ylsulfonylethyl)-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one
SMILESNCCCn1cc(CCN)c2ccc(N3C=C4C=C(CCS(=O)(=O)C5CCNCC5)NC4NC3=O)cc21
InChIInChI=1S/C26H37N7O3S/c27-8-1-12-32-16-18(4-9-28)23-3-2-21(15-24(23)32)33-17-19-14-20(30-25(19)31-26(33)34)7-13-37(35,36)22-5-10-29-11-6-22/h2-3,14-17,22,25,29-30H,1,4-13,27-28H2,(H,31,34)
InChIKeyOAUWKXJBXSHJJP-UHFFFAOYSA-N
XLogP1.27
TPSA147.51 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.70
LogP ≤ 51.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 3-[3-(2-aminoethyl)-1-(3-aminopropyl)indol-6-yl]-6-(2-piperidin-4-ylsulfonylethyl)-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-aminoethyl)-1-(3-aminopropyl)indol-6-yl]-6-(2-piperidin-4-ylsulfonylethyl)-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one?
The IUPAC name of 3-[3-(2-aminoethyl)-1-(3-aminopropyl)indol-6-yl]-6-(2-piperidin-4-ylsulfonylethyl)-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one (CID 123182059) is 3-[3-(2-aminoethyl)-1-(3-aminopropyl)indol-6-yl]-6-(2-piperidin-4-ylsulfonylethyl)-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 3-[3-(2-aminoethyl)-1-(3-aminopropyl)indol-6-yl]-6-(2-piperidin-4-ylsulfonylethyl)-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one?
The canonical SMILES for 3-[3-(2-aminoethyl)-1-(3-aminopropyl)indol-6-yl]-6-(2-piperidin-4-ylsulfonylethyl)-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one is NCCCn1cc(CCN)c2ccc(N3C=C4C=C(CCS(=O)(=O)C5CCNCC5)NC4NC3=O)cc21.
What is the InChIKey of 3-[3-(2-aminoethyl)-1-(3-aminopropyl)indol-6-yl]-6-(2-piperidin-4-ylsulfonylethyl)-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one?
The InChIKey is OAUWKXJBXSHJJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N7O3S/c27-8-1-12-32-16-18(4-9-28)23-3-2-21(15-24(23)32)33-17-19-14-20(30-25(19)31-26(33)34)7-13-37(35,36)22-5-10-29-11-6-22/h2-3,14-17,22,25,29-30H,1,4-13,27-28H2,(H,31,34).
What are the key properties of 3-[3-(2-aminoethyl)-1-(3-aminopropyl)indol-6-yl]-6-(2-piperidin-4-ylsulfonylethyl)-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one?
3-[3-(2-aminoethyl)-1-(3-aminopropyl)indol-6-yl]-6-(2-piperidin-4-ylsulfonylethyl)-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one has a molecular weight of 527.70 g/mol, XLogP of 1.27, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-aminoethyl)-1-(3-aminopropyl)indol-6-yl]-6-(2-piperidin-4-ylsulfonylethyl)-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 123182059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).