tert-butyl N-[2-[2-(2-benzhydryl-1H-indol-3-yl)-1H-indol-3-yl]ethyl]carbamate

C72H70N6O4 — CID 139193412

IUPACtert-butyl N-[2-[2-(2-benzhydryl-1H-indol-3-yl)-1H-indol-3-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1c(-c2c(C(c3ccccc3)c3ccccc3)[nH]c3ccccc23)[nH]c2ccccc12.CC(C)(C)OC(=O)NCCc1c(-c2c(C(c3ccccc3)c3ccccc3)[nH]c3ccccc23)[nH]c2ccccc12
InChIInChI=1S/2C36H35N3O2/c2*1-36(2,3)41-35(40)37-23-22-27-26-18-10-12-20-29(26)38-33(27)32-28-19-11-13-21-30(28)39-34(32)31(24-14-6-4-7-15-24)25-16-8-5-9-17-25/h2*4-21,31,38-39H,22-23H2,1-3H3,(H,37,40)
InChIKeyPXSQXCNPCRYCQY-UHFFFAOYSA-N
MW1083.39 g/mol
LogP17.13
Rot. Bonds14

About tert-butyl N-[2-[2-(2-benzhydryl-1H-indol-3-yl)-1H-indol-3-yl]ethyl]carbamate

tert-butyl N-[2-[2-(2-benzhydryl-1H-indol-3-yl)-1H-indol-3-yl]ethyl]carbamate (PubChem CID 139193412) has the molecular formula C72H70N6O4 and a molecular weight of 1083.39 g/mol. Its IUPAC name is tert-butyl N-[2-[2-(2-benzhydryl-1H-indol-3-yl)-1H-indol-3-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-(2-benzhydryl-1H-indol-3-yl)-1H-indol-3-yl]ethyl]carbamate
PubChem CID139193412
Molecular FormulaC72H70N6O4
Molecular Weight1083.39 g/mol
Exact Mass1082.55
IUPAC Nametert-butyl N-[2-[2-(2-benzhydryl-1H-indol-3-yl)-1H-indol-3-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1c(-c2c(C(c3ccccc3)c3ccccc3)[nH]c3ccccc23)[nH]c2ccccc12.CC(C)(C)OC(=O)NCCc1c(-c2c(C(c3ccccc3)c3ccccc3)[nH]c3ccccc23)[nH]c2ccccc12
InChIInChI=1S/2C36H35N3O2/c2*1-36(2,3)41-35(40)37-23-22-27-26-18-10-12-20-29(26)38-33(27)32-28-19-11-13-21-30(28)39-34(32)31(24-14-6-4-7-15-24)25-16-8-5-9-17-25/h2*4-21,31,38-39H,22-23H2,1-3H3,(H,37,40)
InChIKeyPXSQXCNPCRYCQY-UHFFFAOYSA-N
XLogP17.13
TPSA139.82 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001083.39
LogP ≤ 517.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

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Related Compounds

10,20,30,34-Tetrazanonacyclo[31.7.0.03,11.04,9.013,21.014,19.023,31.024,29.035,40]tetraconta-1(33),3(11),4,6,8,13(21),14,16,18,23(31),24,26,28,35,37,39-hexadecaene
CID 70685689
US11053243, Example 40
CID 162678200
tert-butyl N-[(2S)-1-[4-[10-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]phenyl]-15,20-diphenyl-21,23-dihydroporphyrin-5-yl]anilino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 44576839
tert-butyl 3-[(E)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-3-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)prop-2-enyl]indole-1-carboxylate
CID 101878835
tert-butyl N-[(2S)-1-[4-[10-(4-aminophenyl)-15,20-diphenyl-21,23-dihydroporphyrin-5-yl]anilino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 136169581
tert-butyl N-[(2R)-1-phenyl-3-(2-phenyl-1H-indol-3-yl)propan-2-yl]carbamate
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4-butyl-4,20-diazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),14,16,18-tetraene-3,5-dione;(12R)-4-butyl-4,20-diazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),14,16,18-tetraene-3,5-dione
CID 362443
tert-butyl N-[2,2-bis(1H-indol-3-yl)ethyl]carbamate
CID 402818
tert-butyl N-[(3S,9S,11E,14S,20S)-26,35-difluoro-14-[(2-methylpropan-2-yl)oxycarbonylamino]-8,15-dioxo-7,16,29,32-tetrazaoctacyclo[20.16.2.03,7.016,20.023,28.029,40.032,39.033,38]tetraconta-1(39),11,22(40),23(28),24,26,33(38),34,36-nonaen-9-yl]carbamate
CID 57636605
tert-butyl N-[(2S)-1-[(2S)-2-[[7,16-difluoro-20-[[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]methyl]-10,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2,4(9),5,7,14(19),15,17-octaen-3-yl]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 57636606
tert-butyl N-[(2S)-1-[(2S)-2-[[7,16-difluoro-20-[[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]pyrrolidin-2-yl]methyl]-10,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2,4(9),5,7,14(19),15,17-octaen-3-yl]methyl]pyrrolidin-1-yl]-1-oxopent-4-en-2-yl]carbamate
CID 57636607
tert-butyl (2S)-2-[[6-fluoro-2-[4-[6-fluoro-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]phenyl]-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate
CID 57636625

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-(2-benzhydryl-1H-indol-3-yl)-1H-indol-3-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-(2-benzhydryl-1H-indol-3-yl)-1H-indol-3-yl]ethyl]carbamate (CID 139193412) is tert-butyl N-[2-[2-(2-benzhydryl-1H-indol-3-yl)-1H-indol-3-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-(2-benzhydryl-1H-indol-3-yl)-1H-indol-3-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-(2-benzhydryl-1H-indol-3-yl)-1H-indol-3-yl]ethyl]carbamate is CC(C)(C)OC(=O)NCCc1c(-c2c(C(c3ccccc3)c3ccccc3)[nH]c3ccccc23)[nH]c2ccccc12.CC(C)(C)OC(=O)NCCc1c(-c2c(C(c3ccccc3)c3ccccc3)[nH]c3ccccc23)[nH]c2ccccc12.
What is the InChIKey of tert-butyl N-[2-[2-(2-benzhydryl-1H-indol-3-yl)-1H-indol-3-yl]ethyl]carbamate?
The InChIKey is PXSQXCNPCRYCQY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C36H35N3O2/c2*1-36(2,3)41-35(40)37-23-22-27-26-18-10-12-20-29(26)38-33(27)32-28-19-11-13-21-30(28)39-34(32)31(24-14-6-4-7-15-24)25-16-8-5-9-17-25/h2*4-21,31,38-39H,22-23H2,1-3H3,(H,37,40).
What are the key properties of tert-butyl N-[2-[2-(2-benzhydryl-1H-indol-3-yl)-1H-indol-3-yl]ethyl]carbamate?
tert-butyl N-[2-[2-(2-benzhydryl-1H-indol-3-yl)-1H-indol-3-yl]ethyl]carbamate has a molecular weight of 1083.39 g/mol, XLogP of 17.13, 14 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-(2-benzhydryl-1H-indol-3-yl)-1H-indol-3-yl]ethyl]carbamate is sourced from PubChem (CID 139193412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).