(3-chloro-4-propan-2-yloxyphenyl)methyl 2-methyl-1H-indole-3-carboxylate

C20H20ClNO3 — CID 167895013

IUPAC(3-chloro-4-propan-2-yloxyphenyl)methyl 2-methyl-1H-indole-3-carboxylate
SMILESCc1[nH]c2ccccc2c1C(=O)OCc1ccc(OC(C)C)c(Cl)c1
InChIInChI=1S/C20H20ClNO3/c1-12(2)25-18-9-8-14(10-16(18)21)11-24-20(23)19-13(3)22-17-7-5-4-6-15(17)19/h4-10,12,22H,11H2,1-3H3
InChIKeyRTOHBNIUVANXSY-UHFFFAOYSA-N
MW357.84 g/mol
LogP5.27
Rot. Bonds5

About (3-chloro-4-propan-2-yloxyphenyl)methyl 2-methyl-1H-indole-3-carboxylate

(3-chloro-4-propan-2-yloxyphenyl)methyl 2-methyl-1H-indole-3-carboxylate (PubChem CID 167895013) has the molecular formula C20H20ClNO3 and a molecular weight of 357.84 g/mol. Its IUPAC name is (3-chloro-4-propan-2-yloxyphenyl)methyl 2-methyl-1H-indole-3-carboxylate.

Molecular Properties

Compound Name(3-chloro-4-propan-2-yloxyphenyl)methyl 2-methyl-1H-indole-3-carboxylate
PubChem CID167895013
Molecular FormulaC20H20ClNO3
Molecular Weight357.84 g/mol
Exact Mass357.11
IUPAC Name(3-chloro-4-propan-2-yloxyphenyl)methyl 2-methyl-1H-indole-3-carboxylate
SMILESCc1[nH]c2ccccc2c1C(=O)OCc1ccc(OC(C)C)c(Cl)c1
InChIInChI=1S/C20H20ClNO3/c1-12(2)25-18-9-8-14(10-16(18)21)11-24-20(23)19-13(3)22-17-7-5-4-6-15(17)19/h4-10,12,22H,11H2,1-3H3
InChIKeyRTOHBNIUVANXSY-UHFFFAOYSA-N
XLogP5.27
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.84
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3-methyl-1,2-oxazol-5-yl)methyl 2-methyl-1H-indole-3-carboxylate
CID 18100055
methyl 2-methyl-1H-indole-3-carboxylate
CID 594174
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-(2,4-dichlorophenoxy)acetate
CID 7865660
1-(3-chloro-4-propan-2-yloxyphenyl)propan-2-one
CID 82494710
benzyl 2-methyl-5-(pentafluoro-λ6-sulfanyl)-1H-indole-3-carboxylate
CID 132566613
benzyl 2-methyl-6-(pentafluoro-λ6-sulfanyl)-1H-indole-3-carboxylate
CID 132566619
[2-[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 2-methyl-1H-indole-3-carboxylate
CID 18098806
1-phenylethyl 2-methyl-1H-indole-3-carboxylate
CID 142169853
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-chlorobenzoate
CID 7477053
[2-oxo-2-(pentan-2-ylamino)ethyl] 2-methyl-1H-indole-3-carboxylate
CID 18098798
(2S)-2-chloro-1-(2-methyl-1H-indol-3-yl)propan-1-one
CID 2405282
2-(1H-benzimidazol-2-yl)-3-(3-chloro-4-propan-2-yloxyphenyl)propan-1-amine
CID 83976052

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-propan-2-yloxyphenyl)methyl 2-methyl-1H-indole-3-carboxylate?
The IUPAC name of (3-chloro-4-propan-2-yloxyphenyl)methyl 2-methyl-1H-indole-3-carboxylate (CID 167895013) is (3-chloro-4-propan-2-yloxyphenyl)methyl 2-methyl-1H-indole-3-carboxylate.
What is the SMILES notation for (3-chloro-4-propan-2-yloxyphenyl)methyl 2-methyl-1H-indole-3-carboxylate?
The canonical SMILES for (3-chloro-4-propan-2-yloxyphenyl)methyl 2-methyl-1H-indole-3-carboxylate is Cc1[nH]c2ccccc2c1C(=O)OCc1ccc(OC(C)C)c(Cl)c1.
What is the InChIKey of (3-chloro-4-propan-2-yloxyphenyl)methyl 2-methyl-1H-indole-3-carboxylate?
The InChIKey is RTOHBNIUVANXSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO3/c1-12(2)25-18-9-8-14(10-16(18)21)11-24-20(23)19-13(3)22-17-7-5-4-6-15(17)19/h4-10,12,22H,11H2,1-3H3.
What are the key properties of (3-chloro-4-propan-2-yloxyphenyl)methyl 2-methyl-1H-indole-3-carboxylate?
(3-chloro-4-propan-2-yloxyphenyl)methyl 2-methyl-1H-indole-3-carboxylate has a molecular weight of 357.84 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-propan-2-yloxyphenyl)methyl 2-methyl-1H-indole-3-carboxylate is sourced from PubChem (CID 167895013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).