[(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-methylcarbamate;(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid

C28H39Cl2N5O4 — CID 67779379

IUPAC[(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-methylcarbamate;(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid
SMILESCNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C.N[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O
InChIInChI=1S/C15H21N3O2.C13H18Cl2N2O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2;14-5-7-17(8-6-15)11-3-1-10(2-4-11)9-12(16)13(18)19/h5-6,9,13H,7-8H2,1-4H3,(H,16,19);1-4,12H,5-9,16H2,(H,18,19)/t13-,15+;12-/m10/s1
InChIKeyFTMXWUUGHJLEMG-HWKCKFCBSA-N
MW580.56 g/mol
LogP3.70
Rot. Bonds9

About [(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-methylcarbamate;(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid

[(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-methylcarbamate;(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid (PubChem CID 67779379) has the molecular formula C28H39Cl2N5O4 and a molecular weight of 580.56 g/mol. Its IUPAC name is [(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-methylcarbamate;(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid.

Molecular Properties

Compound Name[(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-methylcarbamate;(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid
PubChem CID67779379
Molecular FormulaC28H39Cl2N5O4
Molecular Weight580.56 g/mol
Exact Mass579.24
IUPAC Name[(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-methylcarbamate;(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid
SMILESCNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C.N[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O
InChIInChI=1S/C15H21N3O2.C13H18Cl2N2O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2;14-5-7-17(8-6-15)11-3-1-10(2-4-11)9-12(16)13(18)19/h5-6,9,13H,7-8H2,1-4H3,(H,16,19);1-4,12H,5-9,16H2,(H,18,19)/t13-,15+;12-/m10/s1
InChIKeyFTMXWUUGHJLEMG-HWKCKFCBSA-N
XLogP3.70
TPSA111.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.56
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze [(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-methylcarbamate;(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid with MolForge

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Related Compounds

(3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl) N-methylcarbamate;dihydroxy(oxo)silane
CID 69274759
bis([(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-methylcarbamate);sulfate
CID 23616196
bis[(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] carbonate
CID 67794082
[(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-(4-phenylmethoxyphenyl)carbamate
CID 10503416
2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid
CID 4053
[(8bR)-3-benzyl-4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-phenylcarbamate
CID 10024747
[(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-(2,6-dimethylphenyl)carbamate
CID 14349781
(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid;tris(aziridin-1-yl)-sulfanylidene-λ5-phosphane
CID 87120049
[(8bS)-4,8b-dimethyl-1,2,3,3a-tetrahydropyrrolo[2,3-b]indol-7-yl] N-methylcarbamate
CID 3084319
(7-chloro-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-6-yl) N-methylcarbamate
CID 19692947
[(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-(6-chloro-1,2,3,4-tetrahydroisoquinolin-1-yl)carbamate
CID 57216574
(8bS)-7-methoxy-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole
CID 12518610

Frequently Asked Questions

What is the IUPAC name of [(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-methylcarbamate;(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid?
The IUPAC name of [(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-methylcarbamate;(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid (CID 67779379) is [(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-methylcarbamate;(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid.
What is the SMILES notation for [(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-methylcarbamate;(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid?
The canonical SMILES for [(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-methylcarbamate;(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid is CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C.N[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O.
What is the InChIKey of [(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-methylcarbamate;(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid?
The InChIKey is FTMXWUUGHJLEMG-HWKCKFCBSA-N. The full InChI is InChI=1S/C15H21N3O2.C13H18Cl2N2O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2;14-5-7-17(8-6-15)11-3-1-10(2-4-11)9-12(16)13(18)19/h5-6,9,13H,7-8H2,1-4H3,(H,16,19);1-4,12H,5-9,16H2,(H,18,19)/t13-,15+;12-/m10/s1.
What are the key properties of [(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-methylcarbamate;(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid?
[(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-methylcarbamate;(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid has a molecular weight of 580.56 g/mol, XLogP of 3.70, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-methylcarbamate;(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid is sourced from PubChem (CID 67779379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).