methyl (3R)-3-[(2-chloro-3-fluorobenzoyl)-propan-2-ylamino]-2,3-dihydro-1H-indene-5-carboxylate

C21H21ClFNO3 — CID 66805303

IUPACmethyl (3R)-3-[(2-chloro-3-fluorobenzoyl)-propan-2-ylamino]-2,3-dihydro-1H-indene-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)[C@H](N(C(=O)c1cccc(F)c1Cl)C(C)C)CC2
InChIInChI=1S/C21H21ClFNO3/c1-12(2)24(20(25)15-5-4-6-17(23)19(15)22)18-10-9-13-7-8-14(11-16(13)18)21(26)27-3/h4-8,11-12,18H,9-10H2,1-3H3/t18-/m1/s1
InChIKeyUJDDKXBZIVQCPN-GOSISDBHSA-N
MW389.85 g/mol
LogP4.80
Rot. Bonds4

About methyl (3R)-3-[(2-chloro-3-fluorobenzoyl)-propan-2-ylamino]-2,3-dihydro-1H-indene-5-carboxylate

methyl (3R)-3-[(2-chloro-3-fluorobenzoyl)-propan-2-ylamino]-2,3-dihydro-1H-indene-5-carboxylate (PubChem CID 66805303) has the molecular formula C21H21ClFNO3 and a molecular weight of 389.85 g/mol. Its IUPAC name is methyl (3R)-3-[(2-chloro-3-fluorobenzoyl)-propan-2-ylamino]-2,3-dihydro-1H-indene-5-carboxylate.

Molecular Properties

Compound Namemethyl (3R)-3-[(2-chloro-3-fluorobenzoyl)-propan-2-ylamino]-2,3-dihydro-1H-indene-5-carboxylate
PubChem CID66805303
Molecular FormulaC21H21ClFNO3
Molecular Weight389.85 g/mol
Exact Mass389.12
IUPAC Namemethyl (3R)-3-[(2-chloro-3-fluorobenzoyl)-propan-2-ylamino]-2,3-dihydro-1H-indene-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)[C@H](N(C(=O)c1cccc(F)c1Cl)C(C)C)CC2
InChIInChI=1S/C21H21ClFNO3/c1-12(2)24(20(25)15-5-4-6-17(23)19(15)22)18-10-9-13-7-8-14(11-16(13)18)21(26)27-3/h4-8,11-12,18H,9-10H2,1-3H3/t18-/m1/s1
InChIKeyUJDDKXBZIVQCPN-GOSISDBHSA-N
XLogP4.80
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.85
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[(2-chloro-3-fluorobenzoyl)-propan-2-ylamino]-2,3-dihydro-1H-indene-5-carboxylate?
The IUPAC name of methyl (3R)-3-[(2-chloro-3-fluorobenzoyl)-propan-2-ylamino]-2,3-dihydro-1H-indene-5-carboxylate (CID 66805303) is methyl (3R)-3-[(2-chloro-3-fluorobenzoyl)-propan-2-ylamino]-2,3-dihydro-1H-indene-5-carboxylate.
What is the SMILES notation for methyl (3R)-3-[(2-chloro-3-fluorobenzoyl)-propan-2-ylamino]-2,3-dihydro-1H-indene-5-carboxylate?
The canonical SMILES for methyl (3R)-3-[(2-chloro-3-fluorobenzoyl)-propan-2-ylamino]-2,3-dihydro-1H-indene-5-carboxylate is COC(=O)c1ccc2c(c1)[C@H](N(C(=O)c1cccc(F)c1Cl)C(C)C)CC2.
What is the InChIKey of methyl (3R)-3-[(2-chloro-3-fluorobenzoyl)-propan-2-ylamino]-2,3-dihydro-1H-indene-5-carboxylate?
The InChIKey is UJDDKXBZIVQCPN-GOSISDBHSA-N. The full InChI is InChI=1S/C21H21ClFNO3/c1-12(2)24(20(25)15-5-4-6-17(23)19(15)22)18-10-9-13-7-8-14(11-16(13)18)21(26)27-3/h4-8,11-12,18H,9-10H2,1-3H3/t18-/m1/s1.
What are the key properties of methyl (3R)-3-[(2-chloro-3-fluorobenzoyl)-propan-2-ylamino]-2,3-dihydro-1H-indene-5-carboxylate?
methyl (3R)-3-[(2-chloro-3-fluorobenzoyl)-propan-2-ylamino]-2,3-dihydro-1H-indene-5-carboxylate has a molecular weight of 389.85 g/mol, XLogP of 4.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-[(2-chloro-3-fluorobenzoyl)-propan-2-ylamino]-2,3-dihydro-1H-indene-5-carboxylate is sourced from PubChem (CID 66805303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).