2-[[2-(7-bromo-2-methoxycarbonyl-1,3,4,5-tetrahydrobenzo[cd]indol-3-yl)acetyl]amino]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid

C28H30BrN3O7 — CID 18984724

IUPAC2-[[2-(7-bromo-2-methoxycarbonyl-1,3,4,5-tetrahydrobenzo[cd]indol-3-yl)acetyl]amino]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid
SMILESCOC(=O)c1[nH]c2cc(Br)cc3c2c1C(CC(=O)Nc1ccc(CNC(=O)OC(C)(C)C)cc1C(=O)O)CC3
InChIInChI=1S/C28H30BrN3O7/c1-28(2,3)39-27(37)30-13-14-5-8-19(18(9-14)25(34)35)31-21(33)11-16-7-6-15-10-17(29)12-20-22(15)23(16)24(32-20)26(36)38-4/h5,8-10,12,16,32H,6-7,11,13H2,1-4H3,(H,30,37)(H,31,33)(H,34,35)
InChIKeyUXBGAULQRZKYMK-UHFFFAOYSA-N
MW600.47 g/mol
LogP5.50
Rot. Bonds7

About 2-[[2-(7-bromo-2-methoxycarbonyl-1,3,4,5-tetrahydrobenzo[cd]indol-3-yl)acetyl]amino]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid

2-[[2-(7-bromo-2-methoxycarbonyl-1,3,4,5-tetrahydrobenzo[cd]indol-3-yl)acetyl]amino]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid (PubChem CID 18984724) has the molecular formula C28H30BrN3O7 and a molecular weight of 600.47 g/mol. Its IUPAC name is 2-[[2-(7-bromo-2-methoxycarbonyl-1,3,4,5-tetrahydrobenzo[cd]indol-3-yl)acetyl]amino]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[2-(7-bromo-2-methoxycarbonyl-1,3,4,5-tetrahydrobenzo[cd]indol-3-yl)acetyl]amino]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid
PubChem CID18984724
Molecular FormulaC28H30BrN3O7
Molecular Weight600.47 g/mol
Exact Mass599.13
IUPAC Name2-[[2-(7-bromo-2-methoxycarbonyl-1,3,4,5-tetrahydrobenzo[cd]indol-3-yl)acetyl]amino]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid
SMILESCOC(=O)c1[nH]c2cc(Br)cc3c2c1C(CC(=O)Nc1ccc(CNC(=O)OC(C)(C)C)cc1C(=O)O)CC3
InChIInChI=1S/C28H30BrN3O7/c1-28(2,3)39-27(37)30-13-14-5-8-19(18(9-14)25(34)35)31-21(33)11-16-7-6-15-10-17(29)12-20-22(15)23(16)24(32-20)26(36)38-4/h5,8-10,12,16,32H,6-7,11,13H2,1-4H3,(H,30,37)(H,31,33)(H,34,35)
InChIKeyUXBGAULQRZKYMK-UHFFFAOYSA-N
XLogP5.50
TPSA146.82 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.47
LogP ≤ 55.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-[[2-(7-bromo-2-methoxycarbonyl-1,3,4,5-tetrahydrobenzo[cd]indol-3-yl)acetyl]amino]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid with MolForge

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Related Compounds

Methyl 7-bromo-3-[2-[2-(3-methoxy-3-oxopropyl)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]anilino]-2-oxoethyl]-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylate
CID 18984719
Methyl 7-chloro-3-[2-[2-methoxycarbonyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]anilino]-2-oxoethyl]-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylate
CID 18984720
3-[2-Amino-1-[4-(aminomethyl)-2-carboxyphenyl]-2-oxoethyl]-7-bromo-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylic acid
CID 18984732
3-[2-Amino-1-[2-(3-carboxypropyl)anilino]-1-oxopropan-2-yl]-7-bromo-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylic acid
CID 18984735
3-[2-Amino-1-[2-(carboxymethyl)-4-[(diaminomethylideneamino)methyl]phenyl]-2-oxoethyl]-7-bromo-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylic acid
CID 18984741
3-[2-Amino-1-[4-(aminomethyl)-2-methoxycarbonylphenyl]-2-oxoethyl]-7-bromo-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylic acid
CID 18984744
4-[2-[[2-(7-Bromo-2-methoxycarbonyl-1,3,4,5-tetrahydrobenzo[cd]indol-3-yl)acetyl]amino]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]butanoic acid
CID 18984749
Methyl 7-bromo-3-[2-[2-(4-methoxy-4-oxobutyl)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]anilino]-2-oxoethyl]-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylate
CID 18984752
Methyl 7-bromo-3-[2-[2-methoxycarbonyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]anilino]-2-oxoethyl]-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylate
CID 18984755
2-[[2-(7-Chloro-2-methoxycarbonyl-1,3,4,5-tetrahydrobenzo[cd]indol-3-yl)acetyl]amino]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid
CID 18984765
7-Bromo-3-[1-[2-(carboxymethyl)-4-(diaminomethylideneamino)anilino]-1-oxopropan-2-yl]-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylic acid
CID 53796617
3-[1-(4-Amino-2-carboxyanilino)-1-oxopropan-2-yl]-7-bromo-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylic acid
CID 53846349

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(7-bromo-2-methoxycarbonyl-1,3,4,5-tetrahydrobenzo[cd]indol-3-yl)acetyl]amino]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid?
The IUPAC name of 2-[[2-(7-bromo-2-methoxycarbonyl-1,3,4,5-tetrahydrobenzo[cd]indol-3-yl)acetyl]amino]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid (CID 18984724) is 2-[[2-(7-bromo-2-methoxycarbonyl-1,3,4,5-tetrahydrobenzo[cd]indol-3-yl)acetyl]amino]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid.
What is the SMILES notation for 2-[[2-(7-bromo-2-methoxycarbonyl-1,3,4,5-tetrahydrobenzo[cd]indol-3-yl)acetyl]amino]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid?
The canonical SMILES for 2-[[2-(7-bromo-2-methoxycarbonyl-1,3,4,5-tetrahydrobenzo[cd]indol-3-yl)acetyl]amino]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid is COC(=O)c1[nH]c2cc(Br)cc3c2c1C(CC(=O)Nc1ccc(CNC(=O)OC(C)(C)C)cc1C(=O)O)CC3.
What is the InChIKey of 2-[[2-(7-bromo-2-methoxycarbonyl-1,3,4,5-tetrahydrobenzo[cd]indol-3-yl)acetyl]amino]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid?
The InChIKey is UXBGAULQRZKYMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30BrN3O7/c1-28(2,3)39-27(37)30-13-14-5-8-19(18(9-14)25(34)35)31-21(33)11-16-7-6-15-10-17(29)12-20-22(15)23(16)24(32-20)26(36)38-4/h5,8-10,12,16,32H,6-7,11,13H2,1-4H3,(H,30,37)(H,31,33)(H,34,35).
What are the key properties of 2-[[2-(7-bromo-2-methoxycarbonyl-1,3,4,5-tetrahydrobenzo[cd]indol-3-yl)acetyl]amino]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid?
2-[[2-(7-bromo-2-methoxycarbonyl-1,3,4,5-tetrahydrobenzo[cd]indol-3-yl)acetyl]amino]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid has a molecular weight of 600.47 g/mol, XLogP of 5.50, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(7-bromo-2-methoxycarbonyl-1,3,4,5-tetrahydrobenzo[cd]indol-3-yl)acetyl]amino]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid is sourced from PubChem (CID 18984724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).