N-benzyl-1-(5-bromo-1H-indol-3-yl)ethanamine;tert-butyl N-[2-(benzylamino)-2-(5-methoxy-1H-indol-3-yl)ethyl]carbamate

C40H46BrN5O3 — CID 157262726

IUPACN-benzyl-1-(5-bromo-1H-indol-3-yl)ethanamine;tert-butyl N-[2-(benzylamino)-2-(5-methoxy-1H-indol-3-yl)ethyl]carbamate
SMILESCC(NCc1ccccc1)c1c[nH]c2ccc(Br)cc12.COc1ccc2[nH]cc(C(CNC(=O)OC(C)(C)C)NCc3ccccc3)c2c1
InChIInChI=1S/C23H29N3O3.C17H17BrN2/c1-23(2,3)29-22(27)26-15-21(24-13-16-8-6-5-7-9-16)19-14-25-20-11-10-17(28-4)12-18(19)20;1-12(19-10-13-5-3-2-4-6-13)16-11-20-17-8-7-14(18)9-15(16)17/h5-12,14,21,24-25H,13,15H2,1-4H3,(H,26,27);2-9,11-12,19-20H,10H2,1H3
InChIKeyAXQMIOLHAQBOSL-UHFFFAOYSA-N
MW724.74 g/mol
LogP9.31
Rot. Bonds11

About N-benzyl-1-(5-bromo-1H-indol-3-yl)ethanamine;tert-butyl N-[2-(benzylamino)-2-(5-methoxy-1H-indol-3-yl)ethyl]carbamate

N-benzyl-1-(5-bromo-1H-indol-3-yl)ethanamine;tert-butyl N-[2-(benzylamino)-2-(5-methoxy-1H-indol-3-yl)ethyl]carbamate (PubChem CID 157262726) has the molecular formula C40H46BrN5O3 and a molecular weight of 724.74 g/mol. Its IUPAC name is N-benzyl-1-(5-bromo-1H-indol-3-yl)ethanamine;tert-butyl N-[2-(benzylamino)-2-(5-methoxy-1H-indol-3-yl)ethyl]carbamate.

Molecular Properties

Compound NameN-benzyl-1-(5-bromo-1H-indol-3-yl)ethanamine;tert-butyl N-[2-(benzylamino)-2-(5-methoxy-1H-indol-3-yl)ethyl]carbamate
PubChem CID157262726
Molecular FormulaC40H46BrN5O3
Molecular Weight724.74 g/mol
Exact Mass723.28
IUPAC NameN-benzyl-1-(5-bromo-1H-indol-3-yl)ethanamine;tert-butyl N-[2-(benzylamino)-2-(5-methoxy-1H-indol-3-yl)ethyl]carbamate
SMILESCC(NCc1ccccc1)c1c[nH]c2ccc(Br)cc12.COc1ccc2[nH]cc(C(CNC(=O)OC(C)(C)C)NCc3ccccc3)c2c1
InChIInChI=1S/C23H29N3O3.C17H17BrN2/c1-23(2,3)29-22(27)26-15-21(24-13-16-8-6-5-7-9-16)19-14-25-20-11-10-17(28-4)12-18(19)20;1-12(19-10-13-5-3-2-4-6-13)16-11-20-17-8-7-14(18)9-15(16)17/h5-12,14,21,24-25H,13,15H2,1-4H3,(H,26,27);2-9,11-12,19-20H,10H2,1H3
InChIKeyAXQMIOLHAQBOSL-UHFFFAOYSA-N
XLogP9.31
TPSA103.20 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.74
LogP ≤ 59.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

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[3-(2-acetamidoethyl)-1H-indol-5-yl] N-[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptyl]carbamate
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[3-(2-acetamidoethyl)-1H-indol-5-yl] N-[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octyl]carbamate
CID 90654209
[3-(2-acetamidoethyl)-1H-indol-5-yl] N-[12-(1,2,3,4-tetrahydroacridin-9-ylamino)dodecyl]carbamate
CID 90654210
1H-Pyrido(3,4-b)indole, 2,3,4,9-tetrahydro-1-(3-indolylmethyl)-6-methoxy-, hydrochloride
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phenyl N-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamate
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1,3-bis[2-(5-methoxy-1H-indol-3-yl)ethyl]urea
CID 44359294
5-methoxy-3-[3-[4-[3-(5-methoxy-1H-indol-3-yl)propyl]piperazin-1-yl]propyl]-1H-indole
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Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-(5-bromo-1H-indol-3-yl)ethanamine;tert-butyl N-[2-(benzylamino)-2-(5-methoxy-1H-indol-3-yl)ethyl]carbamate?
The IUPAC name of N-benzyl-1-(5-bromo-1H-indol-3-yl)ethanamine;tert-butyl N-[2-(benzylamino)-2-(5-methoxy-1H-indol-3-yl)ethyl]carbamate (CID 157262726) is N-benzyl-1-(5-bromo-1H-indol-3-yl)ethanamine;tert-butyl N-[2-(benzylamino)-2-(5-methoxy-1H-indol-3-yl)ethyl]carbamate.
What is the SMILES notation for N-benzyl-1-(5-bromo-1H-indol-3-yl)ethanamine;tert-butyl N-[2-(benzylamino)-2-(5-methoxy-1H-indol-3-yl)ethyl]carbamate?
The canonical SMILES for N-benzyl-1-(5-bromo-1H-indol-3-yl)ethanamine;tert-butyl N-[2-(benzylamino)-2-(5-methoxy-1H-indol-3-yl)ethyl]carbamate is CC(NCc1ccccc1)c1c[nH]c2ccc(Br)cc12.COc1ccc2[nH]cc(C(CNC(=O)OC(C)(C)C)NCc3ccccc3)c2c1.
What is the InChIKey of N-benzyl-1-(5-bromo-1H-indol-3-yl)ethanamine;tert-butyl N-[2-(benzylamino)-2-(5-methoxy-1H-indol-3-yl)ethyl]carbamate?
The InChIKey is AXQMIOLHAQBOSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3.C17H17BrN2/c1-23(2,3)29-22(27)26-15-21(24-13-16-8-6-5-7-9-16)19-14-25-20-11-10-17(28-4)12-18(19)20;1-12(19-10-13-5-3-2-4-6-13)16-11-20-17-8-7-14(18)9-15(16)17/h5-12,14,21,24-25H,13,15H2,1-4H3,(H,26,27);2-9,11-12,19-20H,10H2,1H3.
What are the key properties of N-benzyl-1-(5-bromo-1H-indol-3-yl)ethanamine;tert-butyl N-[2-(benzylamino)-2-(5-methoxy-1H-indol-3-yl)ethyl]carbamate?
N-benzyl-1-(5-bromo-1H-indol-3-yl)ethanamine;tert-butyl N-[2-(benzylamino)-2-(5-methoxy-1H-indol-3-yl)ethyl]carbamate has a molecular weight of 724.74 g/mol, XLogP of 9.31, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-(5-bromo-1H-indol-3-yl)ethanamine;tert-butyl N-[2-(benzylamino)-2-(5-methoxy-1H-indol-3-yl)ethyl]carbamate is sourced from PubChem (CID 157262726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).