methyl 2-[5-bromo-7-fluoro-4-(naphthalene-2-carbonyl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetate

C25H19BrFNO3 — CID 91170727

IUPACmethyl 2-[5-bromo-7-fluoro-4-(naphthalene-2-carbonyl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetate
SMILESCOC(=O)CC1CCn2c1c(C(=O)c1ccc3ccccc3c1)c1c(Br)cc(F)cc12
InChIInChI=1S/C25H19BrFNO3/c1-31-21(29)11-16-8-9-28-20-13-18(27)12-19(26)22(20)23(24(16)28)25(30)17-7-6-14-4-2-3-5-15(14)10-17/h2-7,10,12-13,16H,8-9,11H2,1H3
InChIKeyRROOJTRWSJEEHB-UHFFFAOYSA-N
MW480.33 g/mol
LogP5.98
Rot. Bonds4

About methyl 2-[5-bromo-7-fluoro-4-(naphthalene-2-carbonyl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetate

methyl 2-[5-bromo-7-fluoro-4-(naphthalene-2-carbonyl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetate (PubChem CID 91170727) has the molecular formula C25H19BrFNO3 and a molecular weight of 480.33 g/mol. Its IUPAC name is methyl 2-[5-bromo-7-fluoro-4-(naphthalene-2-carbonyl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-bromo-7-fluoro-4-(naphthalene-2-carbonyl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetate
PubChem CID91170727
Molecular FormulaC25H19BrFNO3
Molecular Weight480.33 g/mol
Exact Mass479.05
IUPAC Namemethyl 2-[5-bromo-7-fluoro-4-(naphthalene-2-carbonyl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetate
SMILESCOC(=O)CC1CCn2c1c(C(=O)c1ccc3ccccc3c1)c1c(Br)cc(F)cc12
InChIInChI=1S/C25H19BrFNO3/c1-31-21(29)11-16-8-9-28-20-13-18(27)12-19(26)22(20)23(24(16)28)25(30)17-7-6-14-4-2-3-5-15(14)10-17/h2-7,10,12-13,16H,8-9,11H2,1H3
InChIKeyRROOJTRWSJEEHB-UHFFFAOYSA-N
XLogP5.98
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.33
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-fluoro-10-(naphthalene-2-carbonyl)-1-propan-2-yl-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid
CID 58760723
methyl 2-[4-(1,3-benzothiazol-2-ylsulfanyl)-5-bromo-7-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetate
CID 90829205
methyl 2-(4-bromo-7-fluoro-5-methylsulfonyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl)acetate
CID 86594294
methyl 2-(5-cyclopentyl-7-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl)acetate
CID 91335184
(3-bromo-2-methoxyphenyl)-naphthalen-2-ylmethanone
CID 19432000
dinaphthalen-2-ylmethanone
CID 10945915
(2-amino-5-fluorophenyl)-naphthalen-2-ylmethanone
CID 82685979
(2-bromo-3-fluorophenyl)-naphthalen-2-ylmethanone
CID 114970378
(4-fluoro-3-methoxyphenyl)-naphthalen-2-ylmethanone
CID 114970401
methyl 2-(4-bromo-2,3-dihydro-1H-inden-1-yl)acetate
CID 131278593
methyl 1-(2-naphthalen-2-yloxyethyl)piperidine-4-carboxylate
CID 10380866
(4-methoxyphenyl)-[(3R)-3-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl]methanone
CID 122219331

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-bromo-7-fluoro-4-(naphthalene-2-carbonyl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetate?
The IUPAC name of methyl 2-[5-bromo-7-fluoro-4-(naphthalene-2-carbonyl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetate (CID 91170727) is methyl 2-[5-bromo-7-fluoro-4-(naphthalene-2-carbonyl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetate.
What is the SMILES notation for methyl 2-[5-bromo-7-fluoro-4-(naphthalene-2-carbonyl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetate?
The canonical SMILES for methyl 2-[5-bromo-7-fluoro-4-(naphthalene-2-carbonyl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetate is COC(=O)CC1CCn2c1c(C(=O)c1ccc3ccccc3c1)c1c(Br)cc(F)cc12.
What is the InChIKey of methyl 2-[5-bromo-7-fluoro-4-(naphthalene-2-carbonyl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetate?
The InChIKey is RROOJTRWSJEEHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19BrFNO3/c1-31-21(29)11-16-8-9-28-20-13-18(27)12-19(26)22(20)23(24(16)28)25(30)17-7-6-14-4-2-3-5-15(14)10-17/h2-7,10,12-13,16H,8-9,11H2,1H3.
What are the key properties of methyl 2-[5-bromo-7-fluoro-4-(naphthalene-2-carbonyl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetate?
methyl 2-[5-bromo-7-fluoro-4-(naphthalene-2-carbonyl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetate has a molecular weight of 480.33 g/mol, XLogP of 5.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-bromo-7-fluoro-4-(naphthalene-2-carbonyl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetate is sourced from PubChem (CID 91170727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).