4-acetyl-N-[(1R,2S)-7-chloro-2-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide

C20H23ClN2O3 — CID 155806024

IUPAC4-acetyl-N-[(1R,2S)-7-chloro-2-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide
SMILESCCc1c(C(=O)N[C@@H]2c3cc(Cl)ccc3CC[C@@H]2O)[nH]c(C)c1C(C)=O
InChIInChI=1S/C20H23ClN2O3/c1-4-14-17(11(3)24)10(2)22-19(14)20(26)23-18-15-9-13(21)7-5-12(15)6-8-16(18)25/h5,7,9,16,18,22,25H,4,6,8H2,1-3H3,(H,23,26)/t16-,18+/m0/s1
InChIKeyKVJAGYRUNZONPJ-FUHWJXTLSA-N
MW374.87 g/mol
LogP3.52
Rot. Bonds4

About 4-acetyl-N-[(1R,2S)-7-chloro-2-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide

4-acetyl-N-[(1R,2S)-7-chloro-2-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide (PubChem CID 155806024) has the molecular formula C20H23ClN2O3 and a molecular weight of 374.87 g/mol. Its IUPAC name is 4-acetyl-N-[(1R,2S)-7-chloro-2-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-acetyl-N-[(1R,2S)-7-chloro-2-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide
PubChem CID155806024
Molecular FormulaC20H23ClN2O3
Molecular Weight374.87 g/mol
Exact Mass374.14
IUPAC Name4-acetyl-N-[(1R,2S)-7-chloro-2-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide
SMILESCCc1c(C(=O)N[C@@H]2c3cc(Cl)ccc3CC[C@@H]2O)[nH]c(C)c1C(C)=O
InChIInChI=1S/C20H23ClN2O3/c1-4-14-17(11(3)24)10(2)22-19(14)20(26)23-18-15-9-13(21)7-5-12(15)6-8-16(18)25/h5,7,9,16,18,22,25H,4,6,8H2,1-3H3,(H,23,26)/t16-,18+/m0/s1
InChIKeyKVJAGYRUNZONPJ-FUHWJXTLSA-N
XLogP3.52
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.87
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[(1R,2S)-7-chloro-2-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-acetyl-N-[(1R,2S)-7-chloro-2-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide (CID 155806024) is 4-acetyl-N-[(1R,2S)-7-chloro-2-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-acetyl-N-[(1R,2S)-7-chloro-2-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-acetyl-N-[(1R,2S)-7-chloro-2-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide is CCc1c(C(=O)N[C@@H]2c3cc(Cl)ccc3CC[C@@H]2O)[nH]c(C)c1C(C)=O.
What is the InChIKey of 4-acetyl-N-[(1R,2S)-7-chloro-2-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide?
The InChIKey is KVJAGYRUNZONPJ-FUHWJXTLSA-N. The full InChI is InChI=1S/C20H23ClN2O3/c1-4-14-17(11(3)24)10(2)22-19(14)20(26)23-18-15-9-13(21)7-5-12(15)6-8-16(18)25/h5,7,9,16,18,22,25H,4,6,8H2,1-3H3,(H,23,26)/t16-,18+/m0/s1.
What are the key properties of 4-acetyl-N-[(1R,2S)-7-chloro-2-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide?
4-acetyl-N-[(1R,2S)-7-chloro-2-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide has a molecular weight of 374.87 g/mol, XLogP of 3.52, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[(1R,2S)-7-chloro-2-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 155806024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).