ethyl 2-[(3S)-3-[3-(1H-benzimidazol-2-yl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetate

C26H27FN4O3 — CID 123584407

IUPACethyl 2-[(3S)-3-[3-(1H-benzimidazol-2-yl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetate
SMILESCCOC(=O)Cn1c2c(c3cc(F)ccc31)C[C@@H](NC(=O)CCc1nc3ccccc3[nH]1)CC2
InChIInChI=1S/C26H27FN4O3/c1-2-34-26(33)15-31-22-9-7-16(27)13-18(22)19-14-17(8-10-23(19)31)28-25(32)12-11-24-29-20-5-3-4-6-21(20)30-24/h3-7,9,13,17H,2,8,10-12,14-15H2,1H3,(H,28,32)(H,29,30)/t17-/m0/s1
InChIKeyLEQQKBBKQQCFLK-KRWDZBQOSA-N
MW462.53 g/mol
LogP3.83
Rot. Bonds7

About ethyl 2-[(3S)-3-[3-(1H-benzimidazol-2-yl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetate

ethyl 2-[(3S)-3-[3-(1H-benzimidazol-2-yl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetate (PubChem CID 123584407) has the molecular formula C26H27FN4O3 and a molecular weight of 462.53 g/mol. Its IUPAC name is ethyl 2-[(3S)-3-[3-(1H-benzimidazol-2-yl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3S)-3-[3-(1H-benzimidazol-2-yl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetate
PubChem CID123584407
Molecular FormulaC26H27FN4O3
Molecular Weight462.53 g/mol
Exact Mass462.21
IUPAC Nameethyl 2-[(3S)-3-[3-(1H-benzimidazol-2-yl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetate
SMILESCCOC(=O)Cn1c2c(c3cc(F)ccc31)C[C@@H](NC(=O)CCc1nc3ccccc3[nH]1)CC2
InChIInChI=1S/C26H27FN4O3/c1-2-34-26(33)15-31-22-9-7-16(27)13-18(22)19-14-17(8-10-23(19)31)28-25(32)12-11-24-29-20-5-3-4-6-21(20)30-24/h3-7,9,13,17H,2,8,10-12,14-15H2,1H3,(H,28,32)(H,29,30)/t17-/m0/s1
InChIKeyLEQQKBBKQQCFLK-KRWDZBQOSA-N
XLogP3.83
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[6-fluoro-3-[3-(2-methylphenyl)propanoylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 66812264
ethyl 2-[(3S)-6-fluoro-3-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate
CID 142766117
2-[(3R)-6-fluoro-3-[(2-phenylacetyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 25024636
ethyl 2-[(3S)-3-[(6-chloro-1,3-benzothiazol-2-yl)amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetate
CID 142766131
ethyl 2-[(3S)-6-fluoro-3-[methyl(3-phenylpropanoyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate
CID 123604306
ethyl 2-[(3R)-3-[(2-thiophen-2-ylacetyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate
CID 123944472
ethyl 2-[(3S)-3-[acetyl-[2-(2-fluorophenyl)ethyl]amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetate
CID 123612912
3-(1H-benzimidazol-2-yl)-N-(4-hydroxycyclohexyl)propanamide
CID 43393264
2-[3-(2,3-dihydro-1H-indole-2-carbonylamino)-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 66811974
ethyl 2-[(3S)-6-fluoro-8-methyl-3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]acetate
CID 90717454
2-[6-fluoro-3-[[3-(4-methoxyphenyl)-2-phenylpropanoyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 66811637
ethyl 3-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoate
CID 141187924

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3S)-3-[3-(1H-benzimidazol-2-yl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetate?
The IUPAC name of ethyl 2-[(3S)-3-[3-(1H-benzimidazol-2-yl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetate (CID 123584407) is ethyl 2-[(3S)-3-[3-(1H-benzimidazol-2-yl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetate.
What is the SMILES notation for ethyl 2-[(3S)-3-[3-(1H-benzimidazol-2-yl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetate?
The canonical SMILES for ethyl 2-[(3S)-3-[3-(1H-benzimidazol-2-yl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetate is CCOC(=O)Cn1c2c(c3cc(F)ccc31)C[C@@H](NC(=O)CCc1nc3ccccc3[nH]1)CC2.
What is the InChIKey of ethyl 2-[(3S)-3-[3-(1H-benzimidazol-2-yl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetate?
The InChIKey is LEQQKBBKQQCFLK-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H27FN4O3/c1-2-34-26(33)15-31-22-9-7-16(27)13-18(22)19-14-17(8-10-23(19)31)28-25(32)12-11-24-29-20-5-3-4-6-21(20)30-24/h3-7,9,13,17H,2,8,10-12,14-15H2,1H3,(H,28,32)(H,29,30)/t17-/m0/s1.
What are the key properties of ethyl 2-[(3S)-3-[3-(1H-benzimidazol-2-yl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetate?
ethyl 2-[(3S)-3-[3-(1H-benzimidazol-2-yl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetate has a molecular weight of 462.53 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3S)-3-[3-(1H-benzimidazol-2-yl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetate is sourced from PubChem (CID 123584407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).