tert-butyl (1S)-5-butoxy-1-(chloromethyl)-7-(9H-fluoren-9-ylmethoxycarbonylamino)-9-methoxy-1,2-dihydrobenzo[e]indole-3-carboxylate

C38H41ClN2O6 — CID 130458386

IUPACtert-butyl (1S)-5-butoxy-1-(chloromethyl)-7-(9H-fluoren-9-ylmethoxycarbonylamino)-9-methoxy-1,2-dihydrobenzo[e]indole-3-carboxylate
SMILESCCCCOc1cc2c(c3c(OC)cc(NC(=O)OCC4c5ccccc5-c5ccccc54)cc13)[C@H](CCl)CN2C(=O)OC(C)(C)C
InChIInChI=1S/C38H41ClN2O6/c1-6-7-16-45-32-19-31-34(23(20-39)21-41(31)37(43)47-38(2,3)4)35-29(32)17-24(18-33(35)44-5)40-36(42)46-22-30-27-14-10-8-12-25(27)26-13-9-11-15-28(26)30/h8-15,17-19,23,30H,6-7,16,20-22H2,1-5H3,(H,40,42)/t23-/m1/s1
InChIKeyXUIQWDMZUNYZQM-HSZRJFAPSA-N
MW657.21 g/mol
LogP9.47
Rot. Bonds9

About tert-butyl (1S)-5-butoxy-1-(chloromethyl)-7-(9H-fluoren-9-ylmethoxycarbonylamino)-9-methoxy-1,2-dihydrobenzo[e]indole-3-carboxylate

tert-butyl (1S)-5-butoxy-1-(chloromethyl)-7-(9H-fluoren-9-ylmethoxycarbonylamino)-9-methoxy-1,2-dihydrobenzo[e]indole-3-carboxylate (PubChem CID 130458386) has the molecular formula C38H41ClN2O6 and a molecular weight of 657.21 g/mol. Its IUPAC name is tert-butyl (1S)-5-butoxy-1-(chloromethyl)-7-(9H-fluoren-9-ylmethoxycarbonylamino)-9-methoxy-1,2-dihydrobenzo[e]indole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S)-5-butoxy-1-(chloromethyl)-7-(9H-fluoren-9-ylmethoxycarbonylamino)-9-methoxy-1,2-dihydrobenzo[e]indole-3-carboxylate
PubChem CID130458386
Molecular FormulaC38H41ClN2O6
Molecular Weight657.21 g/mol
Exact Mass656.27
IUPAC Nametert-butyl (1S)-5-butoxy-1-(chloromethyl)-7-(9H-fluoren-9-ylmethoxycarbonylamino)-9-methoxy-1,2-dihydrobenzo[e]indole-3-carboxylate
SMILESCCCCOc1cc2c(c3c(OC)cc(NC(=O)OCC4c5ccccc5-c5ccccc54)cc13)[C@H](CCl)CN2C(=O)OC(C)(C)C
InChIInChI=1S/C38H41ClN2O6/c1-6-7-16-45-32-19-31-34(23(20-39)21-41(31)37(43)47-38(2,3)4)35-29(32)17-24(18-33(35)44-5)40-36(42)46-22-30-27-14-10-8-12-25(27)26-13-9-11-15-28(26)30/h8-15,17-19,23,30H,6-7,16,20-22H2,1-5H3,(H,40,42)/t23-/m1/s1
InChIKeyXUIQWDMZUNYZQM-HSZRJFAPSA-N
XLogP9.47
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.21
LogP ≤ 59.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 1-(chloromethyl)-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,2-dihydrobenzo[e]indole-3-carboxylate
CID 11212678
tert-butyl (1S)-5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate
CID 15485854
3-O-tert-butyl 7-O-methyl 1-(chloromethyl)-5-phenylmethoxy-1,2-dihydrobenzo[e]indole-3,7-dicarboxylate
CID 137385099
tert-butyl 1-(hydroxymethyl)-5-methoxy-1,2-dihydrobenzo[e]indole-3-carboxylate
CID 58260025
[(2S,3R,4S,5S,6R)-3-acetyloxy-2-[[(1S)-1-(chloromethyl)-3-[(E)-3-[4-[(E)-3-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5S,6R)-3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]phenyl]prop-2-enoyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]-6-ethyl-5-methyloxan-4-yl] acetate;tert-butyl (1S)-1-(chloromethyl)-5-[(2R,3R,4S,5S,6R)-3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl]oxy-1,2-dihydrobenzo[e]indole-3-carboxylate;(E)-3-[4-[(E)-2-carboxyethenyl]-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]phenyl]prop-2-enoic acid
CID 164982255
tert-butyl 5-[[4-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxy]-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate
CID 118129571
9H-fluoren-9-ylmethyl N-[1,5-bis[(1S)-1-(chloromethyl)-5-phenylmethoxy-1,2-dihydrobenzo[e]indol-3-yl]-1,5-dioxopentan-3-yl]carbamate
CID 118254401
tert-butyl (3S)-3-(chloromethyl)-4-hydroxy-2,3-dihydrobenzo[f]indole-1-carboxylate
CID 10664394
tert-butyl 3-hexyl-2,3-dihydroindole-1-carboxylate
CID 171661748
3-O,6-O-ditert-butyl 2-O-methyl 8-(chloromethyl)-4-phenylmethoxy-7,8-dihydropyrrolo[3,2-e]indole-2,3,6-tricarboxylate
CID 10918841
8-(chloromethyl)-6-(9H-fluoren-9-ylmethoxycarbonyl)-4-phenylmethoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylic acid
CID 122213225
tert-butyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)azetidine-1-carboxylate
CID 163288237

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S)-5-butoxy-1-(chloromethyl)-7-(9H-fluoren-9-ylmethoxycarbonylamino)-9-methoxy-1,2-dihydrobenzo[e]indole-3-carboxylate?
The IUPAC name of tert-butyl (1S)-5-butoxy-1-(chloromethyl)-7-(9H-fluoren-9-ylmethoxycarbonylamino)-9-methoxy-1,2-dihydrobenzo[e]indole-3-carboxylate (CID 130458386) is tert-butyl (1S)-5-butoxy-1-(chloromethyl)-7-(9H-fluoren-9-ylmethoxycarbonylamino)-9-methoxy-1,2-dihydrobenzo[e]indole-3-carboxylate.
What is the SMILES notation for tert-butyl (1S)-5-butoxy-1-(chloromethyl)-7-(9H-fluoren-9-ylmethoxycarbonylamino)-9-methoxy-1,2-dihydrobenzo[e]indole-3-carboxylate?
The canonical SMILES for tert-butyl (1S)-5-butoxy-1-(chloromethyl)-7-(9H-fluoren-9-ylmethoxycarbonylamino)-9-methoxy-1,2-dihydrobenzo[e]indole-3-carboxylate is CCCCOc1cc2c(c3c(OC)cc(NC(=O)OCC4c5ccccc5-c5ccccc54)cc13)[C@H](CCl)CN2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (1S)-5-butoxy-1-(chloromethyl)-7-(9H-fluoren-9-ylmethoxycarbonylamino)-9-methoxy-1,2-dihydrobenzo[e]indole-3-carboxylate?
The InChIKey is XUIQWDMZUNYZQM-HSZRJFAPSA-N. The full InChI is InChI=1S/C38H41ClN2O6/c1-6-7-16-45-32-19-31-34(23(20-39)21-41(31)37(43)47-38(2,3)4)35-29(32)17-24(18-33(35)44-5)40-36(42)46-22-30-27-14-10-8-12-25(27)26-13-9-11-15-28(26)30/h8-15,17-19,23,30H,6-7,16,20-22H2,1-5H3,(H,40,42)/t23-/m1/s1.
What are the key properties of tert-butyl (1S)-5-butoxy-1-(chloromethyl)-7-(9H-fluoren-9-ylmethoxycarbonylamino)-9-methoxy-1,2-dihydrobenzo[e]indole-3-carboxylate?
tert-butyl (1S)-5-butoxy-1-(chloromethyl)-7-(9H-fluoren-9-ylmethoxycarbonylamino)-9-methoxy-1,2-dihydrobenzo[e]indole-3-carboxylate has a molecular weight of 657.21 g/mol, XLogP of 9.47, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S)-5-butoxy-1-(chloromethyl)-7-(9H-fluoren-9-ylmethoxycarbonylamino)-9-methoxy-1,2-dihydrobenzo[e]indole-3-carboxylate is sourced from PubChem (CID 130458386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).