ethyl 2-[(3R)-3-(benzylcarbamoylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]acetate

C24H27N3O3 — CID 123158809

IUPACethyl 2-[(3R)-3-(benzylcarbamoylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]acetate
SMILESCCOC(=O)Cn1c2c(c3ccccc31)C[C@H](NC(=O)NCc1ccccc1)CC2
InChIInChI=1S/C24H27N3O3/c1-2-30-23(28)16-27-21-11-7-6-10-19(21)20-14-18(12-13-22(20)27)26-24(29)25-15-17-8-4-3-5-9-17/h3-11,18H,2,12-16H2,1H3,(H2,25,26,29)/t18-/m1/s1
InChIKeyPHHUJEWTVCLUFN-GOSISDBHSA-N
MW405.50 g/mol
LogP3.56
Rot. Bonds6

About ethyl 2-[(3R)-3-(benzylcarbamoylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]acetate

ethyl 2-[(3R)-3-(benzylcarbamoylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]acetate (PubChem CID 123158809) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is ethyl 2-[(3R)-3-(benzylcarbamoylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3R)-3-(benzylcarbamoylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]acetate
PubChem CID123158809
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Nameethyl 2-[(3R)-3-(benzylcarbamoylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]acetate
SMILESCCOC(=O)Cn1c2c(c3ccccc31)C[C@H](NC(=O)NCc1ccccc1)CC2
InChIInChI=1S/C24H27N3O3/c1-2-30-23(28)16-27-21-11-7-6-10-19(21)20-14-18(12-13-22(20)27)26-24(29)25-15-17-8-4-3-5-9-17/h3-11,18H,2,12-16H2,1H3,(H2,25,26,29)/t18-/m1/s1
InChIKeyPHHUJEWTVCLUFN-GOSISDBHSA-N
XLogP3.56
TPSA72.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate
CID 91140939
ethyl 2-[(3R)-3-[(2-thiophen-2-ylacetyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate
CID 123944472
2-[3-(butylcarbamoylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 66811492
ethyl 2-(3-methylsulfonyloxy-1,2,3,4-tetrahydrocarbazol-9-yl)acetate
CID 59487227
ethyl 2-[(3S)-6-fluoro-8-methyl-3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]acetate
CID 90717454
2-[(3R)-3-benzamido-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 66812101
benzyl 2-[[(3S)-9-(2-ethoxy-2-oxoethyl)-6-fluoro-1,2,3,4-tetrahydrocarbazol-3-yl]amino]-2-naphthalen-1-ylacetate
CID 123240495
2-[3-(naphthalen-1-ylcarbamoylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 66812409
2-[3-(3-methylbutanoylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 66811578
2-[3-(benzylcarbamoylamino)-8-chloro-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 66812018
N-(9-methyl-1,2,3,4-tetrahydrocarbazol-3-yl)-2-phenylacetamide
CID 113096664
ethyl 2-spiro[1,3-dioxolane-2,3'-2,4-dihydro-1H-carbazole]-9'-ylacetate
CID 11483877

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3R)-3-(benzylcarbamoylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]acetate?
The IUPAC name of ethyl 2-[(3R)-3-(benzylcarbamoylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]acetate (CID 123158809) is ethyl 2-[(3R)-3-(benzylcarbamoylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]acetate.
What is the SMILES notation for ethyl 2-[(3R)-3-(benzylcarbamoylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]acetate?
The canonical SMILES for ethyl 2-[(3R)-3-(benzylcarbamoylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]acetate is CCOC(=O)Cn1c2c(c3ccccc31)C[C@H](NC(=O)NCc1ccccc1)CC2.
What is the InChIKey of ethyl 2-[(3R)-3-(benzylcarbamoylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]acetate?
The InChIKey is PHHUJEWTVCLUFN-GOSISDBHSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-2-30-23(28)16-27-21-11-7-6-10-19(21)20-14-18(12-13-22(20)27)26-24(29)25-15-17-8-4-3-5-9-17/h3-11,18H,2,12-16H2,1H3,(H2,25,26,29)/t18-/m1/s1.
What are the key properties of ethyl 2-[(3R)-3-(benzylcarbamoylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]acetate?
ethyl 2-[(3R)-3-(benzylcarbamoylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]acetate has a molecular weight of 405.50 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3R)-3-(benzylcarbamoylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]acetate is sourced from PubChem (CID 123158809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).