[(3S)-4-(furan-3-ylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-(1-methylindol-6-yl)methanone

C21H25N3O3 — CID 97205546

IUPAC[(3S)-4-(furan-3-ylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-(1-methylindol-6-yl)methanone
SMILESCn1ccc2ccc(C(=O)N3CCN(Cc4ccoc4)[C@@H](CCO)C3)cc21
InChIInChI=1S/C21H25N3O3/c1-22-7-4-17-2-3-18(12-20(17)22)21(26)24-9-8-23(19(14-24)5-10-25)13-16-6-11-27-15-16/h2-4,6-7,11-12,15,19,25H,5,8-10,13-14H2,1H3/t19-/m0/s1
InChIKeyDLJNFVBOPWQKFJ-IBGZPJMESA-N
MW367.45 g/mol
LogP2.48
Rot. Bonds5

About [(3S)-4-(furan-3-ylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-(1-methylindol-6-yl)methanone

[(3S)-4-(furan-3-ylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-(1-methylindol-6-yl)methanone (PubChem CID 97205546) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is [(3S)-4-(furan-3-ylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-(1-methylindol-6-yl)methanone.

Molecular Properties

Compound Name[(3S)-4-(furan-3-ylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-(1-methylindol-6-yl)methanone
PubChem CID97205546
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name[(3S)-4-(furan-3-ylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-(1-methylindol-6-yl)methanone
SMILESCn1ccc2ccc(C(=O)N3CCN(Cc4ccoc4)[C@@H](CCO)C3)cc21
InChIInChI=1S/C21H25N3O3/c1-22-7-4-17-2-3-18(12-20(17)22)21(26)24-9-8-23(19(14-24)5-10-25)13-16-6-11-27-15-16/h2-4,6-7,11-12,15,19,25H,5,8-10,13-14H2,1H3/t19-/m0/s1
InChIKeyDLJNFVBOPWQKFJ-IBGZPJMESA-N
XLogP2.48
TPSA61.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-[4-(furan-3-ylmethyl)-3-(2-hydroxyethyl)piperazine-1-carbonyl]-1,3-dimethylpyrimidine-2,4-dione
CID 72846969
[4-(furan-3-ylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-(2-propyl-1,3-thiazol-4-yl)methanone
CID 72841560
(3-hydroxypyrrolidin-1-yl)-(1-methylindol-6-yl)methanone
CID 112530732
(3-aminopyrrolidin-1-yl)-(1-methylindol-6-yl)methanone
CID 112530856
(1-methylindol-6-yl)-[(2R)-2-phenylmorpholin-4-yl]methanone
CID 51972804
4-(furan-3-ylmethyl)-3-(2-hydroxyethyl)-N-(1H-indazol-5-yl)piperazine-1-carboxamide
CID 72866097
5-[(3S)-3-(2-hydroxyethyl)-4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-1H-pyridin-2-one
CID 95863015
[3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]-[6-(4-methylsulfanylphenyl)naphthalen-2-yl]methanone
CID 172655751
[3-(2-hydroxyethyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-1-yl]-(3-hydroxyphenyl)methanone
CID 70755343
[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-(1-methylindol-6-yl)methanone
CID 118768174
2-[(2R)-4-(2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)-1-(furan-3-ylmethyl)piperazin-2-yl]ethanol
CID 95873093
(6-amino-3-pyridinyl)-[(3R)-4-[(3,4-difluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 95867547

Frequently Asked Questions

What is the IUPAC name of [(3S)-4-(furan-3-ylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-(1-methylindol-6-yl)methanone?
The IUPAC name of [(3S)-4-(furan-3-ylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-(1-methylindol-6-yl)methanone (CID 97205546) is [(3S)-4-(furan-3-ylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-(1-methylindol-6-yl)methanone.
What is the SMILES notation for [(3S)-4-(furan-3-ylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-(1-methylindol-6-yl)methanone?
The canonical SMILES for [(3S)-4-(furan-3-ylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-(1-methylindol-6-yl)methanone is Cn1ccc2ccc(C(=O)N3CCN(Cc4ccoc4)[C@@H](CCO)C3)cc21.
What is the InChIKey of [(3S)-4-(furan-3-ylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-(1-methylindol-6-yl)methanone?
The InChIKey is DLJNFVBOPWQKFJ-IBGZPJMESA-N. The full InChI is InChI=1S/C21H25N3O3/c1-22-7-4-17-2-3-18(12-20(17)22)21(26)24-9-8-23(19(14-24)5-10-25)13-16-6-11-27-15-16/h2-4,6-7,11-12,15,19,25H,5,8-10,13-14H2,1H3/t19-/m0/s1.
What are the key properties of [(3S)-4-(furan-3-ylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-(1-methylindol-6-yl)methanone?
[(3S)-4-(furan-3-ylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-(1-methylindol-6-yl)methanone has a molecular weight of 367.45 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-4-(furan-3-ylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-(1-methylindol-6-yl)methanone is sourced from PubChem (CID 97205546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).